1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile

C14H17ClN2O — CID 106872841

IUPAC1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCCC(C#N)(Nc2ccccc2Cl)C1
InChIInChI=1S/C14H17ClN2O/c1-18-11-5-4-8-14(9-11,10-16)17-13-7-3-2-6-12(13)15/h2-3,6-7,11,17H,4-5,8-9H2,1H3
InChIKeyOWHYJUMYODLZCA-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.60
Rot. Bonds3

About 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile

1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile (PubChem CID 106872841) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile
PubChem CID106872841
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCCC(C#N)(Nc2ccccc2Cl)C1
InChIInChI=1S/C14H17ClN2O/c1-18-11-5-4-8-14(9-11,10-16)17-13-7-3-2-6-12(13)15/h2-3,6-7,11,17H,4-5,8-9H2,1H3
InChIKeyOWHYJUMYODLZCA-UHFFFAOYSA-N
XLogP3.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile
CID 65089105
1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088540
4-(2-chloroanilino)oxepane-4-carbonitrile
CID 65079174
ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate
CID 106872998
4-(2-chloroanilino)thiane-4-carbonitrile
CID 61317584
3-cyclopropyl-1-(2-methylanilino)cyclohexane-1-carbonitrile
CID 64625230
1-(2-chloroanilino)-2,2-dimethylcyclopentane-1-carbonitrile
CID 79857486
3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile
CID 107718312
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64759451
2-(2-chloroanilino)adamantane-2-carbonitrile
CID 62780643
1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile
CID 64515205

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile (CID 106872841) is 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile is COC1CCCC(C#N)(Nc2ccccc2Cl)C1.
What is the InChIKey of 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile?
The InChIKey is OWHYJUMYODLZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-18-11-5-4-8-14(9-11,10-16)17-13-7-3-2-6-12(13)15/h2-3,6-7,11,17H,4-5,8-9H2,1H3.
What are the key properties of 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile?
1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 106872841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).