1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile

C14H16ClNO2 — CID 104819037

IUPAC1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
SMILESCOc1cccc(Cl)c1C(O)C1(C#N)CCCC1
InChIInChI=1S/C14H16ClNO2/c1-18-11-6-4-5-10(15)12(11)13(17)14(9-16)7-2-3-8-14/h4-6,13,17H,2-3,7-8H2,1H3
InChIKeyKPOKHNWDRAAEEM-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.47
Rot. Bonds3

About 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile

1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile (PubChem CID 104819037) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
PubChem CID104819037
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
SMILESCOc1cccc(Cl)c1C(O)C1(C#N)CCCC1
InChIInChI=1S/C14H16ClNO2/c1-18-11-6-4-5-10(15)12(11)13(17)14(9-16)7-2-3-8-14/h4-6,13,17H,2-3,7-8H2,1H3
InChIKeyKPOKHNWDRAAEEM-UHFFFAOYSA-N
XLogP3.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 104819056
1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603678
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 104819043
1-[hydroxy-(6-methoxy-2-pyridinyl)methyl]cyclobutane-1-carbonitrile
CID 103348695
1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136305
2-(2-chloro-6-methoxyphenyl)-2-methoxyacetonitrile
CID 104819014
4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
CID 104819040
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79124724
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile (CID 104819037) is 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile is COc1cccc(Cl)c1C(O)C1(C#N)CCCC1.
What is the InChIKey of 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The InChIKey is KPOKHNWDRAAEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-18-11-6-4-5-10(15)12(11)13(17)14(9-16)7-2-3-8-14/h4-6,13,17H,2-3,7-8H2,1H3.
What are the key properties of 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile has a molecular weight of 265.74 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 104819037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).