1-cyanocyclohexane-1-carbonyl chloride

C8H10ClNO — CID 88639558

IUPAC1-cyanocyclohexane-1-carbonyl chloride
SMILESN#CC1(C(=O)Cl)CCCCC1
InChIInChI=1S/C8H10ClNO/c9-7(11)8(6-10)4-2-1-3-5-8/h1-5H2
InChIKeySDSPGCLCFXQPCL-UHFFFAOYSA-N
MW171.63 g/mol
LogP2.23
Rot. Bonds1

About 1-cyanocyclohexane-1-carbonyl chloride

1-cyanocyclohexane-1-carbonyl chloride (PubChem CID 88639558) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 1-cyanocyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name1-cyanocyclohexane-1-carbonyl chloride
PubChem CID88639558
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name1-cyanocyclohexane-1-carbonyl chloride
SMILESN#CC1(C(=O)Cl)CCCCC1
InChIInChI=1S/C8H10ClNO/c9-7(11)8(6-10)4-2-1-3-5-8/h1-5H2
InChIKeySDSPGCLCFXQPCL-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Cyanocyclohexane-1-carbonyl chloride
CID 12653192
4-(2-Cyanoethyl)bicyclo[2.2.2]octane-1-carbonyl chloride
CID 88052342
3-Cyanocyclohexane-1-carbonyl chloride
CID 132059446
6-Cyanoheptanoyl chloride
CID 139997350
4-(Cyanomethyl)cyclohexane-1-carbonyl chloride
CID 149240223
1-(3-Chloropropyl)-2-oxocyclohexane-1-carbonitrile
CID 83262033
1-(2-Chloroethyl)-2-oxocyclohexane-1-carbonitrile
CID 83262250
trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride
CID 131856414

Frequently Asked Questions

What is the IUPAC name of 1-cyanocyclohexane-1-carbonyl chloride?
The IUPAC name of 1-cyanocyclohexane-1-carbonyl chloride (CID 88639558) is 1-cyanocyclohexane-1-carbonyl chloride.
What is the SMILES notation for 1-cyanocyclohexane-1-carbonyl chloride?
The canonical SMILES for 1-cyanocyclohexane-1-carbonyl chloride is N#CC1(C(=O)Cl)CCCCC1.
What is the InChIKey of 1-cyanocyclohexane-1-carbonyl chloride?
The InChIKey is SDSPGCLCFXQPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c9-7(11)8(6-10)4-2-1-3-5-8/h1-5H2.
What are the key properties of 1-cyanocyclohexane-1-carbonyl chloride?
1-cyanocyclohexane-1-carbonyl chloride has a molecular weight of 171.63 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanocyclohexane-1-carbonyl chloride is sourced from PubChem (CID 88639558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).