3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid

C12H13ClN2O5 — CID 61006681

IUPAC3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5/c1-2-14(6-5-11(16)17)12(18)9-4-3-8(13)7-10(9)15(19)20/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyNVSKKJKKLHHZBU-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.18
Rot. Bonds6

About 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid

3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid (PubChem CID 61006681) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
PubChem CID61006681
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5/c1-2-14(6-5-11(16)17)12(18)9-4-3-8(13)7-10(9)15(19)20/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyNVSKKJKKLHHZBU-UHFFFAOYSA-N
XLogP2.18
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
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-2-nitrobenzoyl)-ethylamino]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

2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
4-chloro-N-ethyl-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 51157101
3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 61006784
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
CID 75516401
N-(2-aminoethyl)-N-ethyl-4-fluoro-2-nitrobenzamide
CID 114231088
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid (CID 61006681) is 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid?
The InChIKey is NVSKKJKKLHHZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-2-14(6-5-11(16)17)12(18)9-4-3-8(13)7-10(9)15(19)20/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid?
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid has a molecular weight of 300.70 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid is sourced from PubChem (CID 61006681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).