2-(4-chloro-3-cyanoanilino)propanoic acid

C10H9ClN2O2 — CID 66173106

IUPAC2-(4-chloro-3-cyanoanilino)propanoic acid
SMILESCC(Nc1ccc(Cl)c(C#N)c1)C(=O)O
InChIInChI=1S/C10H9ClN2O2/c1-6(10(14)15)13-8-2-3-9(11)7(4-8)5-12/h2-4,6,13H,1H3,(H,14,15)
InChIKeyKQJUHEBKYVLODS-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.10
Rot. Bonds3

About 2-(4-chloro-3-cyanoanilino)propanoic acid

2-(4-chloro-3-cyanoanilino)propanoic acid (PubChem CID 66173106) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-(4-chloro-3-cyanoanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-cyanoanilino)propanoic acid
PubChem CID66173106
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name2-(4-chloro-3-cyanoanilino)propanoic acid
SMILESCC(Nc1ccc(Cl)c(C#N)c1)C(=O)O
InChIInChI=1S/C10H9ClN2O2/c1-6(10(14)15)13-8-2-3-9(11)7(4-8)5-12/h2-4,6,13H,1H3,(H,14,15)
InChIKeyKQJUHEBKYVLODS-UHFFFAOYSA-N
XLogP2.10
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 102868440
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
2-amino-N-(4-chloro-3-cyanophenyl)propanamide
CID 43703829
2-chloro-5-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
CID 43686866
N-(4-chloro-3-cyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196264
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-chloro-5-(2-methylpropylamino)benzonitrile
CID 43686844
2-(3,4-dicyanoanilino)-N,N-dimethylpropanamide
CID 114001769
2-chloro-5-[1-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 43686857
N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47941338
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
2-[(4-chloro-3-cyanophenyl)sulfamoyl]acetic acid
CID 43361980

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-cyanoanilino)propanoic acid?
The IUPAC name of 2-(4-chloro-3-cyanoanilino)propanoic acid (CID 66173106) is 2-(4-chloro-3-cyanoanilino)propanoic acid.
What is the SMILES notation for 2-(4-chloro-3-cyanoanilino)propanoic acid?
The canonical SMILES for 2-(4-chloro-3-cyanoanilino)propanoic acid is CC(Nc1ccc(Cl)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-(4-chloro-3-cyanoanilino)propanoic acid?
The InChIKey is KQJUHEBKYVLODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-6(10(14)15)13-8-2-3-9(11)7(4-8)5-12/h2-4,6,13H,1H3,(H,14,15).
What are the key properties of 2-(4-chloro-3-cyanoanilino)propanoic acid?
2-(4-chloro-3-cyanoanilino)propanoic acid has a molecular weight of 224.65 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-cyanoanilino)propanoic acid is sourced from PubChem (CID 66173106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).