CAS 60623-74-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dibromoheptanenitrile

2.1.2 InChI

InChI=1S/C7H11Br2N/c1-2-3-4-5-7(8,9)6-10/h2-5H2,1H3

2.1.3 InChI Key

AAKAUBPKRRQJLY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCC(C#N)(Br)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2,2-dibromoheptanitrile

2. 60623-74-7

3. Methyl1-aminocyclopentanecarboxylatehcl

4. Heptanenitrile,2,2-dibromo-

5. Schembl11822285

6. Dtxsid201312076

7. Zinc95869779

8. J-802046

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₁Br₂N
Molecular Weight	268.98 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	268.92378 g/mol
Monoisotopic Mass	266.92582 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	134
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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