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CAS 799796-66-0

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CHEMISTRY

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Chemistry

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Also known as: 799796-66-0, 1-methyl-2-oxo-3-phenylpiperazine, Piperazinone, 1-methyl-3-phenyl- (9ci), Schembl6068770, Dtxsid10461209, Ghforxsvfvcfsn-uhfffaoysa-n

Molecular Formula

C₁₁H₁₄N₂O

Molecular Weight

190.24 g/mol

InChI Key

GHFORXSVFVCFSN-UHFFFAOYSA-N

CAS 799796-66-0

1 2D Structure

CAS 799796-66-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-3-phenylpiperazin-2-one

2.1.2 InChI

InChI=1S/C11H14N2O/c1-13-8-7-12-10(11(13)14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3

2.1.3 InChI Key

GHFORXSVFVCFSN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCNC(C1=O)C2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 799796-66-0

2. 1-methyl-2-oxo-3-phenylpiperazine

3. Piperazinone, 1-methyl-3-phenyl- (9ci)

4. Schembl6068770

5. Dtxsid10461209

6. Ghforxsvfvcfsn-uhfffaoysa-n

7. 1-methyl(phenyl)-piperazin-2-one

8. Piperazinone, 1-methyl-3-phenyl-

9. Cs-b1169

10. Piperazinone,1-methyl-3-phenyl-(9ci)

11. Db-277788

12. En300-6766510

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄N₂O
Molecular Weight	190.24 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	32.3
Heavy Atom Count	14
Formal Charge	0
Complexity	211
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

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