4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride

C14H20ClNO — CID 139602780

IUPAC4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride
SMILESN#CC1CCC(C2CCC(C(=O)Cl)CC2)CC1
InChIInChI=1S/C14H20ClNO/c15-14(17)13-7-5-12(6-8-13)11-3-1-10(9-16)2-4-11/h10-13H,1-8H2
InChIKeyFVDKZBVPVBZURS-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.89
Rot. Bonds2

About 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride

4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride (PubChem CID 139602780) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride
PubChem CID139602780
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride
SMILESN#CC1CCC(C2CCC(C(=O)Cl)CC2)CC1
InChIInChI=1S/C14H20ClNO/c15-14(17)13-7-5-12(6-8-13)11-3-1-10(9-16)2-4-11/h10-13H,1-8H2
InChIKeyFVDKZBVPVBZURS-UHFFFAOYSA-N
XLogP3.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.89
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-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride?
The IUPAC name of 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride (CID 139602780) is 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride?
The canonical SMILES for 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride is N#CC1CCC(C2CCC(C(=O)Cl)CC2)CC1.
What is the InChIKey of 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride?
The InChIKey is FVDKZBVPVBZURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c15-14(17)13-7-5-12(6-8-13)11-3-1-10(9-16)2-4-11/h10-13H,1-8H2.
What are the key properties of 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride?
4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride has a molecular weight of 253.77 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanocyclohexyl)cyclohexane-1-carbonyl chloride is sourced from PubChem (CID 139602780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).