5-cyano-2,2-dimethylpentanoyl chloride

C8H12ClNO — CID 59540530

IUPAC5-cyano-2,2-dimethylpentanoyl chloride
SMILESCC(C)(CCCC#N)C(=O)Cl
InChIInChI=1S/C8H12ClNO/c1-8(2,7(9)11)5-3-4-6-10/h3-5H2,1-2H3
InChIKeyUBCPNHCYHSDBQX-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.47
Rot. Bonds4

About 5-cyano-2,2-dimethylpentanoyl chloride

5-cyano-2,2-dimethylpentanoyl chloride (PubChem CID 59540530) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 5-cyano-2,2-dimethylpentanoyl chloride.

Molecular Properties

Compound Name5-cyano-2,2-dimethylpentanoyl chloride
PubChem CID59540530
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name5-cyano-2,2-dimethylpentanoyl chloride
SMILESCC(C)(CCCC#N)C(=O)Cl
InChIInChI=1S/C8H12ClNO/c1-8(2,7(9)11)5-3-4-6-10/h3-5H2,1-2H3
InChIKeyUBCPNHCYHSDBQX-UHFFFAOYSA-N
XLogP2.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.47
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 5-cyano-2,2-dimethylpentanoyl 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 5-cyano-2,2-dimethylpentanoyl chloride?
The IUPAC name of 5-cyano-2,2-dimethylpentanoyl chloride (CID 59540530) is 5-cyano-2,2-dimethylpentanoyl chloride.
What is the SMILES notation for 5-cyano-2,2-dimethylpentanoyl chloride?
The canonical SMILES for 5-cyano-2,2-dimethylpentanoyl chloride is CC(C)(CCCC#N)C(=O)Cl.
What is the InChIKey of 5-cyano-2,2-dimethylpentanoyl chloride?
The InChIKey is UBCPNHCYHSDBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-8(2,7(9)11)5-3-4-6-10/h3-5H2,1-2H3.
What are the key properties of 5-cyano-2,2-dimethylpentanoyl chloride?
5-cyano-2,2-dimethylpentanoyl chloride has a molecular weight of 173.64 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2,2-dimethylpentanoyl chloride is sourced from PubChem (CID 59540530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).