4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid

C14H10ClN3O2 — CID 107056589

IUPAC4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1nccc(C#N)c1Cl
InChIInChI=1S/C14H10ClN3O2/c1-18(11-4-2-9(3-5-11)14(19)20)13-12(15)10(8-16)6-7-17-13/h2-7H,1H3,(H,19,20)
InChIKeySTQGIFWXNBRXPN-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.07
Rot. Bonds3

About 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid

4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid (PubChem CID 107056589) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid
PubChem CID107056589
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1nccc(C#N)c1Cl
InChIInChI=1S/C14H10ClN3O2/c1-18(11-4-2-9(3-5-11)14(19)20)13-12(15)10(8-16)6-7-17-13/h2-7H,1H3,(H,19,20)
InChIKeySTQGIFWXNBRXPN-UHFFFAOYSA-N
XLogP3.07
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]acetamide
CID 107056929
4-(5-chloro-2-cyano-N-methylanilino)benzoic acid
CID 104698419
3-chloro-2-[ethyl(methyl)amino]pyridine-4-carbonitrile
CID 107056896
3-chloro-2-[2-hydroxypropyl(methyl)amino]pyridine-4-carbonitrile
CID 107057550
4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672883
3-chloro-2-[2,2-difluoroethyl(methyl)amino]pyridine-4-carbonitrile
CID 107058480
3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056434
2-[(3-chloro-4-cyano-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
CID 107056300
2-(4-hydroxy-N-methylanilino)pyridine-3-carbonitrile
CID 107735136
3-chloro-2-[1-cyanopropan-2-yl(methyl)amino]pyridine-4-carbonitrile
CID 107056611
4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid
CID 113442768
4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid
CID 15108255

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid?
The IUPAC name of 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid (CID 107056589) is 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)c1nccc(C#N)c1Cl.
What is the InChIKey of 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid?
The InChIKey is STQGIFWXNBRXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-18(11-4-2-9(3-5-11)14(19)20)13-12(15)10(8-16)6-7-17-13/h2-7H,1H3,(H,19,20).
What are the key properties of 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid?
4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid has a molecular weight of 287.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid is sourced from PubChem (CID 107056589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).