4-cyanocyclohexane-1-carbonyl chloride

C8H10ClNO — CID 12653192

IUPAC4-cyanocyclohexane-1-carbonyl chloride
SMILESN#CC1CCC(C(=O)Cl)CC1
InChIInChI=1S/C8H10ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h6-7H,1-4H2
InChIKeyXTNVLEVPXCVDTB-UHFFFAOYSA-N
MW171.63 g/mol
LogP2.08
Rot. Bonds1

About 4-cyanocyclohexane-1-carbonyl chloride

4-cyanocyclohexane-1-carbonyl chloride (PubChem CID 12653192) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 4-cyanocyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4-cyanocyclohexane-1-carbonyl chloride
PubChem CID12653192
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name4-cyanocyclohexane-1-carbonyl chloride
SMILESN#CC1CCC(C(=O)Cl)CC1
InChIInChI=1S/C8H10ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h6-7H,1-4H2
InChIKeyXTNVLEVPXCVDTB-UHFFFAOYSA-N
XLogP2.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 52.08
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 4-cyanocyclohexane-1-carbonyl chloride?
The IUPAC name of 4-cyanocyclohexane-1-carbonyl chloride (CID 12653192) is 4-cyanocyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4-cyanocyclohexane-1-carbonyl chloride?
The canonical SMILES for 4-cyanocyclohexane-1-carbonyl chloride is N#CC1CCC(C(=O)Cl)CC1.
What is the InChIKey of 4-cyanocyclohexane-1-carbonyl chloride?
The InChIKey is XTNVLEVPXCVDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h6-7H,1-4H2.
What are the key properties of 4-cyanocyclohexane-1-carbonyl chloride?
4-cyanocyclohexane-1-carbonyl chloride has a molecular weight of 171.63 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanocyclohexane-1-carbonyl chloride is sourced from PubChem (CID 12653192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).