3-(4-chloro-3-nitroanilino)propanoic acid

C9H9ClN2O4 — CID 82096160

IUPAC3-(4-chloro-3-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClN2O4/c10-7-2-1-6(5-8(7)12(15)16)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChIKeyDBXBOJVGMVHFPR-UHFFFAOYSA-N
MW244.63 g/mol
LogP2.13
Rot. Bonds5

About 3-(4-chloro-3-nitroanilino)propanoic acid

3-(4-chloro-3-nitroanilino)propanoic acid (PubChem CID 82096160) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is 3-(4-chloro-3-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-nitroanilino)propanoic acid
PubChem CID82096160
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Name3-(4-chloro-3-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClN2O4/c10-7-2-1-6(5-8(7)12(15)16)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChIKeyDBXBOJVGMVHFPR-UHFFFAOYSA-N
XLogP2.13
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-3-nitroanilino)propanoic 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

3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one
CID 4600652
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000
3-(3-nitroanilino)propanoic acid
CID 3428930
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone
CID 110825130
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitroanilino)propanoic acid?
The IUPAC name of 3-(4-chloro-3-nitroanilino)propanoic acid (CID 82096160) is 3-(4-chloro-3-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-nitroanilino)propanoic acid?
The canonical SMILES for 3-(4-chloro-3-nitroanilino)propanoic acid is O=C(O)CCNc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitroanilino)propanoic acid?
The InChIKey is DBXBOJVGMVHFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c10-7-2-1-6(5-8(7)12(15)16)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14).
What are the key properties of 3-(4-chloro-3-nitroanilino)propanoic acid?
3-(4-chloro-3-nitroanilino)propanoic acid has a molecular weight of 244.63 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitroanilino)propanoic acid is sourced from PubChem (CID 82096160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).