2-cyano-2-methylhexanoyl chloride

C8H12ClNO — CID 14495736

IUPAC2-cyano-2-methylhexanoyl chloride
SMILESCCCCC(C)(C#N)C(=O)Cl
InChIInChI=1S/C8H12ClNO/c1-3-4-5-8(2,6-10)7(9)11/h3-5H2,1-2H3
InChIKeyUDPKPWDPPCOBBQ-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.47
Rot. Bonds4

About 2-cyano-2-methylhexanoyl chloride

2-cyano-2-methylhexanoyl chloride (PubChem CID 14495736) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 2-cyano-2-methylhexanoyl chloride.

Molecular Properties

Compound Name2-cyano-2-methylhexanoyl chloride
PubChem CID14495736
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name2-cyano-2-methylhexanoyl chloride
SMILESCCCCC(C)(C#N)C(=O)Cl
InChIInChI=1S/C8H12ClNO/c1-3-4-5-8(2,6-10)7(9)11/h3-5H2,1-2H3
InChIKeyUDPKPWDPPCOBBQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methylhexanoyl chloride?
The IUPAC name of 2-cyano-2-methylhexanoyl chloride (CID 14495736) is 2-cyano-2-methylhexanoyl chloride.
What is the SMILES notation for 2-cyano-2-methylhexanoyl chloride?
The canonical SMILES for 2-cyano-2-methylhexanoyl chloride is CCCCC(C)(C#N)C(=O)Cl.
What is the InChIKey of 2-cyano-2-methylhexanoyl chloride?
The InChIKey is UDPKPWDPPCOBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-3-4-5-8(2,6-10)7(9)11/h3-5H2,1-2H3.
What are the key properties of 2-cyano-2-methylhexanoyl chloride?
2-cyano-2-methylhexanoyl 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 2-cyano-2-methylhexanoyl chloride is sourced from PubChem (CID 14495736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).