4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid

C15H11ClN2O2 — CID 139219939

IUPAC4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid
SMILESN#CC(Nc1ccc(C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C15H11ClN2O2/c16-13-4-2-1-3-12(13)14(9-17)18-11-7-5-10(6-8-11)15(19)20/h1-8,14,18H,(H,19,20)
InChIKeyDRPAGKFXEMXDKQ-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.71
Rot. Bonds4

About 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid

4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid (PubChem CID 139219939) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid
PubChem CID139219939
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid
SMILESN#CC(Nc1ccc(C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C15H11ClN2O2/c16-13-4-2-1-3-12(13)14(9-17)18-11-7-5-10(6-8-11)15(19)20/h1-8,14,18H,(H,19,20)
InChIKeyDRPAGKFXEMXDKQ-UHFFFAOYSA-N
XLogP3.71
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886838
4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
CID 70211689
N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide
CID 96568893
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
2-[(4-bromoanilino)-cyanomethyl]benzonitrile
CID 107936305
2-(4-chloroanilino)-2-(2-chlorophenyl)acetic acid
CID 54890414
2-(2-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetonitrile
CID 82019870
2-(2-chlorophenyl)-2-(ethylamino)acetonitrile
CID 25213809
N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-(4-hydroxyphenyl)acetamide
CID 99818947
[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate
CID 86281532
4-(2,6-dichloroanilino)benzoic acid
CID 65499202
4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43321630

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid?
The IUPAC name of 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid (CID 139219939) is 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid is N#CC(Nc1ccc(C(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid?
The InChIKey is DRPAGKFXEMXDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-13-4-2-1-3-12(13)14(9-17)18-11-7-5-10(6-8-11)15(19)20/h1-8,14,18H,(H,19,20).
What are the key properties of 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid?
4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid has a molecular weight of 286.72 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid is sourced from PubChem (CID 139219939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).