1-(4-chlorobutyl)cyclohexane-1-carbonitrile

C11H18ClN — CID 165451410

IUPAC1-(4-chlorobutyl)cyclohexane-1-carbonitrile
SMILESN#CC1(CCCCCl)CCCCC1
InChIInChI=1S/C11H18ClN/c12-9-5-4-8-11(10-13)6-2-1-3-7-11/h1-9H2
InChIKeyOZPLQINJQFYTED-UHFFFAOYSA-N
MW199.72 g/mol
LogP3.87
Rot. Bonds4

About 1-(4-chlorobutyl)cyclohexane-1-carbonitrile

1-(4-chlorobutyl)cyclohexane-1-carbonitrile (PubChem CID 165451410) has the molecular formula C11H18ClN and a molecular weight of 199.72 g/mol. Its IUPAC name is 1-(4-chlorobutyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorobutyl)cyclohexane-1-carbonitrile
PubChem CID165451410
Molecular FormulaC11H18ClN
Molecular Weight199.72 g/mol
Exact Mass199.11
IUPAC Name1-(4-chlorobutyl)cyclohexane-1-carbonitrile
SMILESN#CC1(CCCCCl)CCCCC1
InChIInChI=1S/C11H18ClN/c12-9-5-4-8-11(10-13)6-2-1-3-7-11/h1-9H2
InChIKeyOZPLQINJQFYTED-UHFFFAOYSA-N
XLogP3.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chloroethyl)cyclohexane-1-carbonitrile
CID 13382295
2-(4-Chlorobutyl)cyclohexanecarbonitrile
CID 85352918
13-Chloro-2,2-dimethyltridecanenitrile
CID 11680453
2-Chloro-2-cyclohexylacetonitrile
CID 20405920
1-(3-Chloropropyl)cyclohexane-1-carbonitrile
CID 357879
12-Chloro-2,2-dimethyldodecanenitrile
CID 11644419
9-Chloro-2,2-dimethylnonanenitrile
CID 162396698
1-(Chloromethyl)Cyclohexanecarbonitrile
CID 2794920
1-(Chloromethyl)cycloheptane-1-carbonitrile
CID 14204593
7-Chloro-2,2-dimethylheptanenitrile
CID 14962941
2-(-Chloro ethyl) 2-propyl pentane nitrile
CID 86741981
2-[(4-Chlorocyclohexyl)methyl]propanedinitrile
CID 89326690

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-chlorobutyl)cyclohexane-1-carbonitrile (CID 165451410) is 1-(4-chlorobutyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-chlorobutyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-chlorobutyl)cyclohexane-1-carbonitrile is N#CC1(CCCCCl)CCCCC1.
What is the InChIKey of 1-(4-chlorobutyl)cyclohexane-1-carbonitrile?
The InChIKey is OZPLQINJQFYTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN/c12-9-5-4-8-11(10-13)6-2-1-3-7-11/h1-9H2.
What are the key properties of 1-(4-chlorobutyl)cyclohexane-1-carbonitrile?
1-(4-chlorobutyl)cyclohexane-1-carbonitrile has a molecular weight of 199.72 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 165451410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).