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

C15H12ClN3O2 — CID 107056431

IUPAC2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid
SMILESN#Cc1ccnc(NCCc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C15H12ClN3O2/c16-13-11(9-17)6-8-19-14(13)18-7-5-10-3-1-2-4-12(10)15(20)21/h1-4,6,8H,5,7H2,(H,18,19)(H,20,21)
InChIKeyRCCLHJGEQBSIHU-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.96
Rot. Bonds5

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

2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid (PubChem CID 107056431) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid
PubChem CID107056431
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid
SMILESN#Cc1ccnc(NCCc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C15H12ClN3O2/c16-13-11(9-17)6-8-19-14(13)18-7-5-10-3-1-2-4-12(10)15(20)21/h1-4,6,8H,5,7H2,(H,18,19)(H,20,21)
InChIKeyRCCLHJGEQBSIHU-UHFFFAOYSA-N
XLogP2.96
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[2-(2-fluorophenyl)ethylamino]pyridine-4-carbonitrile
CID 107056743
3-chloro-2-[2-(2-methylphenyl)ethylamino]pyridine-4-carboxylic acid
CID 107062803
2-[2-(furo[3,2-c]pyridin-4-ylamino)ethyl]benzoic acid
CID 106534878
2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid
CID 114570497
2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile
CID 107061358
5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 107056526
3-chloro-2-(2-methylsulfinylethylamino)pyridine-4-carbonitrile
CID 107058420
2-chloro-5-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056312
N-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]methanesulfonamide
CID 107056968
3-chloro-2-[2-(4-fluorophenyl)ethylamino]pyridine-4-carboxylic acid
CID 107061773
4-[(3-chloro-4-cyano-2-pyridinyl)amino]-N-cyclopropylbutanamide
CID 107058013
2-[(2-amino-2-methylpropyl)amino]-3-chloropyridine-4-carbonitrile
CID 107061368

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid (CID 107056431) is 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid is N#Cc1ccnc(NCCc2ccccc2C(=O)O)c1Cl.
What is the InChIKey of 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The InChIKey is RCCLHJGEQBSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-13-11(9-17)6-8-19-14(13)18-7-5-10-3-1-2-4-12(10)15(20)21/h1-4,6,8H,5,7H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid has a molecular weight of 301.73 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 107056431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).