2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid

C15H12ClNO4 — CID 79434530

IUPAC2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C15H12ClNO4/c16-14-4-2-1-3-12(14)13(15(18)19)9-10-5-7-11(8-6-10)17(20)21/h1-8,13H,9H2,(H,18,19)
InChIKeyNOARVOABRPMZOY-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.66
Rot. Bonds5

About 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid

2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid (PubChem CID 79434530) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
PubChem CID79434530
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C15H12ClNO4/c16-14-4-2-1-3-12(14)13(15(18)19)9-10-5-7-11(8-6-10)17(20)21/h1-8,13H,9H2,(H,18,19)
InChIKeyNOARVOABRPMZOY-UHFFFAOYSA-N
XLogP3.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 82139950
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
1-(2-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064826
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
2-(2-chlorophenyl)-3-(3,5-dimethylphenyl)propanoic acid
CID 79439562
2-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propanoic acid
CID 79439415
2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate
CID 22215636
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
CID 112721183
2-(2-chlorophenyl)-3-(2,3-dichlorophenyl)propanoic acid
CID 107307183
2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid (CID 79434530) is 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is NOARVOABRPMZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-14-4-2-1-3-12(14)13(15(18)19)9-10-5-7-11(8-6-10)17(20)21/h1-8,13H,9H2,(H,18,19).
What are the key properties of 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid?
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 305.72 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 79434530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).