2,2-dichloroheptanedinitrile

C7H8Cl2N2 — CID 86237913

IUPAC2,2-dichloroheptanedinitrile
SMILESN#CCCCCC(Cl)(Cl)C#N
InChIInChI=1S/C7H8Cl2N2/c8-7(9,6-11)4-2-1-3-5-10/h1-4H2
InChIKeyHINFORNWZMJLKY-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.77
Rot. Bonds4

About 2,2-dichloroheptanedinitrile

2,2-dichloroheptanedinitrile (PubChem CID 86237913) has the molecular formula C7H8Cl2N2 and a molecular weight of 191.06 g/mol. Its IUPAC name is 2,2-dichloroheptanedinitrile.

Molecular Properties

Compound Name2,2-dichloroheptanedinitrile
PubChem CID86237913
Molecular FormulaC7H8Cl2N2
Molecular Weight191.06 g/mol
Exact Mass190.01
IUPAC Name2,2-dichloroheptanedinitrile
SMILESN#CCCCCC(Cl)(Cl)C#N
InChIInChI=1S/C7H8Cl2N2/c8-7(9,6-11)4-2-1-3-5-10/h1-4H2
InChIKeyHINFORNWZMJLKY-UHFFFAOYSA-N
XLogP2.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 52.77
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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Related Compounds

pentane-1,1,1,5-tetracarbonitrile
CID 175541123
henicosanedinitrile
CID 87345062
7,7,7-tris(difluoroamino)heptanenitrile
CID 23234923
ethane;5-hydroxypentanenitrile
CID 144859936
7,7,8,8,9,9,10,10,10-nonafluorodecanenitrile
CID 139685068
5-silylpentanenitrile
CID 173242016
oct-7-enenitrile
CID 10909562
5-hydroxy-5-methylhexanenitrile
CID 19885706
hexadeca-6,8,10-triynedinitrile
CID 171119204
undecanenitrile
CID 16722
octadecanenitrile
CID 12532
4-bromobutanenitrile;5-bromopentanenitrile
CID 88806001

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroheptanedinitrile?
The IUPAC name of 2,2-dichloroheptanedinitrile (CID 86237913) is 2,2-dichloroheptanedinitrile.
What is the SMILES notation for 2,2-dichloroheptanedinitrile?
The canonical SMILES for 2,2-dichloroheptanedinitrile is N#CCCCCC(Cl)(Cl)C#N.
What is the InChIKey of 2,2-dichloroheptanedinitrile?
The InChIKey is HINFORNWZMJLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2/c8-7(9,6-11)4-2-1-3-5-10/h1-4H2.
What are the key properties of 2,2-dichloroheptanedinitrile?
2,2-dichloroheptanedinitrile has a molecular weight of 191.06 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroheptanedinitrile is sourced from PubChem (CID 86237913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).