2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid

C11H11ClN2O5 — CID 54900924

IUPAC2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O5/c1-2-13(6-10(15)16)11(17)8-4-3-7(12)5-9(8)14(18)19/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyODOAHONTBMKCAR-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.79
Rot. Bonds5

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

2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid (PubChem CID 54900924) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
PubChem CID54900924
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O5/c1-2-13(6-10(15)16)11(17)8-4-3-7(12)5-9(8)14(18)19/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyODOAHONTBMKCAR-UHFFFAOYSA-N
XLogP1.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.79
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 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic 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-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
4-chloro-N-ethyl-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 51157101
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
4-chloro-N-(4-hydroxyphenyl)-N-methyl-2-nitrobenzamide
CID 28889464
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid
CID 106860509
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid (CID 54900924) is 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid?
The InChIKey is ODOAHONTBMKCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-2-13(6-10(15)16)11(17)8-4-3-7(12)5-9(8)14(18)19/h3-5H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid?
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid has a molecular weight of 286.67 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid is sourced from PubChem (CID 54900924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).