7-cyanooctanoyl chloride

C9H14ClNO — CID 141062137

IUPAC7-cyanooctanoyl chloride
SMILESCC(C#N)CCCCCC(=O)Cl
InChIInChI=1S/C9H14ClNO/c1-8(7-11)5-3-2-4-6-9(10)12/h8H,2-6H2,1H3
InChIKeyCIHQPSOWUYUQLC-UHFFFAOYSA-N
MW187.67 g/mol
LogP2.86
Rot. Bonds6

About 7-cyanooctanoyl chloride

7-cyanooctanoyl chloride (PubChem CID 141062137) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 7-cyanooctanoyl chloride.

Molecular Properties

Compound Name7-cyanooctanoyl chloride
PubChem CID141062137
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name7-cyanooctanoyl chloride
SMILESCC(C#N)CCCCCC(=O)Cl
InChIInChI=1S/C9H14ClNO/c1-8(7-11)5-3-2-4-6-9(10)12/h8H,2-6H2,1H3
InChIKeyCIHQPSOWUYUQLC-UHFFFAOYSA-N
XLogP2.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-cyanooctanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-cyanooctanoyl chloride?
The IUPAC name of 7-cyanooctanoyl chloride (CID 141062137) is 7-cyanooctanoyl chloride.
What is the SMILES notation for 7-cyanooctanoyl chloride?
The canonical SMILES for 7-cyanooctanoyl chloride is CC(C#N)CCCCCC(=O)Cl.
What is the InChIKey of 7-cyanooctanoyl chloride?
The InChIKey is CIHQPSOWUYUQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-8(7-11)5-3-2-4-6-9(10)12/h8H,2-6H2,1H3.
What are the key properties of 7-cyanooctanoyl chloride?
7-cyanooctanoyl chloride has a molecular weight of 187.67 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyanooctanoyl chloride is sourced from PubChem (CID 141062137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).