2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile

C15H18ClNO — CID 82091396

IUPAC2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile
SMILESCOc1ccc(C(C#N)C2CCCCC2)cc1Cl
InChIInChI=1S/C15H18ClNO/c1-18-15-8-7-12(9-14(15)16)13(10-17)11-5-3-2-4-6-11/h7-9,11,13H,2-6H2,1H3
InChIKeyDZJOQSZXMNWEOL-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.54
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile

2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile (PubChem CID 82091396) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile
PubChem CID82091396
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile
SMILESCOc1ccc(C(C#N)C2CCCCC2)cc1Cl
InChIInChI=1S/C15H18ClNO/c1-18-15-8-7-12(9-14(15)16)13(10-17)11-5-3-2-4-6-11/h7-9,11,13H,2-6H2,1H3
InChIKeyDZJOQSZXMNWEOL-UHFFFAOYSA-N
XLogP4.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-methoxyphenyl)-cycloheptylmethanol
CID 62590019
2-(5-chloro-2-methoxyphenyl)-2-cyclopentylacetonitrile
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2-(4-chlorophenyl)-2-cyclohexylacetonitrile
CID 12603992
4-(1-bromo-2-cyclopentylethyl)-2-chloro-1-methoxybenzene
CID 63439505
(2S)-2-cyclohexyl-2-(4-methylphenyl)acetonitrile
CID 51669423
2-(3-chloro-4-methoxyphenyl)-2-cyclopropylethanol
CID 82081026
(3-chloro-4-methoxyphenyl)-(3-methylcyclohexyl)methanol
CID 65026372
2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile
CID 82140224
1-(3-chloro-4-methoxyphenyl)-N-cyclopentylethane-1,2-diamine
CID 65384153
(2S)-2-cyclohexyl-2-phenylacetonitrile
CID 6992167
3-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-N-methylpropan-1-amine
CID 112508997
(3-chloro-4-methoxyphenyl)-(3-chloro-4-methylphenyl)methanamine
CID 55162756

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile (CID 82091396) is 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile is COc1ccc(C(C#N)C2CCCCC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile?
The InChIKey is DZJOQSZXMNWEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-18-15-8-7-12(9-14(15)16)13(10-17)11-5-3-2-4-6-11/h7-9,11,13H,2-6H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile?
2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile has a molecular weight of 263.77 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile is sourced from PubChem (CID 82091396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).