2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile

C14H17ClN2 — CID 66253476

IUPAC2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile
SMILESCc1cccc(Cl)c1NC1CCCCC1C#N
InChIInChI=1S/C14H17ClN2/c1-10-5-4-7-12(15)14(10)17-13-8-3-2-6-11(13)9-16/h4-5,7,11,13,17H,2-3,6,8H2,1H3
InChIKeyAHSZKJOYPUQAAS-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.14
Rot. Bonds2

About 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile

2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile (PubChem CID 66253476) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile
PubChem CID66253476
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile
SMILESCc1cccc(Cl)c1NC1CCCCC1C#N
InChIInChI=1S/C14H17ClN2/c1-10-5-4-7-12(15)14(10)17-13-8-3-2-6-11(13)9-16/h4-5,7,11,13,17H,2-3,6,8H2,1H3
InChIKeyAHSZKJOYPUQAAS-UHFFFAOYSA-N
XLogP4.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile (CID 66253476) is 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile is Cc1cccc(Cl)c1NC1CCCCC1C#N.
What is the InChIKey of 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile?
The InChIKey is AHSZKJOYPUQAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-10-5-4-7-12(15)14(10)17-13-8-3-2-6-11(13)9-16/h4-5,7,11,13,17H,2-3,6,8H2,1H3.
What are the key properties of 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile?
2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 66253476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).