2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile

C15H13ClN2O — CID 54887016

IUPAC2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C15H13ClN2O/c1-19-14-7-2-4-11(8-14)15(10-17)18-13-6-3-5-12(16)9-13/h2-9,15,18H,1H3
InChIKeyLXTHNAZAJBFUBQ-UHFFFAOYSA-N
MW272.74 g/mol
LogP4.03
Rot. Bonds4

About 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile

2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile (PubChem CID 54887016) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
PubChem CID54887016
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C15H13ClN2O/c1-19-14-7-2-4-11(8-14)15(10-17)18-13-6-3-5-12(16)9-13/h2-9,15,18H,1H3
InChIKeyLXTHNAZAJBFUBQ-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
2-(3-chloroanilino)-2-(3-hydroxyphenyl)acetonitrile
CID 54887017
2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63075570
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824
2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile
CID 54887295
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
CID 60990264
5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
CID 107936312
2-anilino-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61212447
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-(3-chloroanilino)-3-methylpentanenitrile
CID 61319933

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile (CID 54887016) is 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile is COc1cccc(C(C#N)Nc2cccc(Cl)c2)c1.
What is the InChIKey of 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile?
The InChIKey is LXTHNAZAJBFUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-19-14-7-2-4-11(8-14)15(10-17)18-13-6-3-5-12(16)9-13/h2-9,15,18H,1H3.
What are the key properties of 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile?
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile has a molecular weight of 272.74 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 54887016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).