3-bromo-2-(2-bromoethyl)heptanedinitrile

C9H12Br2N2 — CID 88806000

IUPAC3-bromo-2-(2-bromoethyl)heptanedinitrile
SMILESN#CCCCC(Br)C(C#N)CCBr
InChIInChI=1S/C9H12Br2N2/c10-5-4-8(7-13)9(11)3-1-2-6-12/h8-9H,1-5H2
InChIKeyWFVOOHRPVCXSLP-UHFFFAOYSA-N
MW308.02 g/mol
LogP3.37
Rot. Bonds6

About 3-bromo-2-(2-bromoethyl)heptanedinitrile

3-bromo-2-(2-bromoethyl)heptanedinitrile (PubChem CID 88806000) has the molecular formula C9H12Br2N2 and a molecular weight of 308.02 g/mol. Its IUPAC name is 3-bromo-2-(2-bromoethyl)heptanedinitrile.

Molecular Properties

Compound Name3-bromo-2-(2-bromoethyl)heptanedinitrile
PubChem CID88806000
Molecular FormulaC9H12Br2N2
Molecular Weight308.02 g/mol
Exact Mass305.94
IUPAC Name3-bromo-2-(2-bromoethyl)heptanedinitrile
SMILESN#CCCCC(Br)C(C#N)CCBr
InChIInChI=1S/C9H12Br2N2/c10-5-4-8(7-13)9(11)3-1-2-6-12/h8-9H,1-5H2
InChIKeyWFVOOHRPVCXSLP-UHFFFAOYSA-N
XLogP3.37
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.02
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-bromoethyl)heptanedinitrile?
The IUPAC name of 3-bromo-2-(2-bromoethyl)heptanedinitrile (CID 88806000) is 3-bromo-2-(2-bromoethyl)heptanedinitrile.
What is the SMILES notation for 3-bromo-2-(2-bromoethyl)heptanedinitrile?
The canonical SMILES for 3-bromo-2-(2-bromoethyl)heptanedinitrile is N#CCCCC(Br)C(C#N)CCBr.
What is the InChIKey of 3-bromo-2-(2-bromoethyl)heptanedinitrile?
The InChIKey is WFVOOHRPVCXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2/c10-5-4-8(7-13)9(11)3-1-2-6-12/h8-9H,1-5H2.
What are the key properties of 3-bromo-2-(2-bromoethyl)heptanedinitrile?
3-bromo-2-(2-bromoethyl)heptanedinitrile has a molecular weight of 308.02 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-bromoethyl)heptanedinitrile is sourced from PubChem (CID 88806000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).