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Synopsis

ACTIVE PHARMA INGREDIENTS

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NDC API

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Chemistry

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Also known as: 135097-63-1, Cyano-tbo, 1-(4-cyanophenyl)-4-(1-methylprop-2-enyl)-tbo, Dtxsid70928883, 4-(4-but-3-en-2-yl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile, 1-[4-(1-methyl-2-propenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]-4-cyanobenzene

Molecular Formula

C₁₆H₁₇NO₃

Molecular Weight

271.31 g/mol

InChI Key

JKNOWKAKZIKOMS-UHFFFAOYSA-N

1 2D Structure

Tbo-Filgrastim

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-but-3-en-2-yl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile

2.1.2 InChI

InChI=1S/C16H17NO3/c1-3-12(2)15-9-18-16(19-10-15,20-11-15)14-6-4-13(8-17)5-7-14/h3-7,12H,1,9-11H2,2H3

2.1.3 InChI Key

JKNOWKAKZIKOMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C=C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1-(4-cyanophenyl)-4-(1-methylprop-2-enyl)-tbo

2. Cyano-tbo

2.2.2 Depositor-Supplied Synonyms

1. 135097-63-1

2. Cyano-tbo

3. 1-(4-cyanophenyl)-4-(1-methylprop-2-enyl)-tbo

4. Dtxsid70928883

5. 4-(4-but-3-en-2-yl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile

6. 1-[4-(1-methyl-2-propenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]-4-cyanobenzene

7. 4-[4-(but-3-en-2-yl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]benzonitrile

8. Benzonitrile, 4-(4-(1-methyl-2-propenyl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)-

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₇NO₃
Molecular Weight	271.31 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	271.12084340 g/mol
Monoisotopic Mass	271.12084340 g/mol
Topological Polar Surface Area	51.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1