4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid

C13H16ClN3O6 — CID 18858499

IUPAC4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
SMILESCC(O)CNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClN3O6/c1-7(18)6-15-11(13(20)21)5-12(19)16-10-4-8(17(22)23)2-3-9(10)14/h2-4,7,11,15,18H,5-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyZOJJNHGGGCRLQX-UHFFFAOYSA-N
MW345.74 g/mol
LogP1.00
Rot. Bonds8

About 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid

4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid (PubChem CID 18858499) has the molecular formula C13H16ClN3O6 and a molecular weight of 345.74 g/mol. Its IUPAC name is 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
PubChem CID18858499
Molecular FormulaC13H16ClN3O6
Molecular Weight345.74 g/mol
Exact Mass345.07
IUPAC Name4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
SMILESCC(O)CNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClN3O6/c1-7(18)6-15-11(13(20)21)5-12(19)16-10-4-8(17(22)23)2-3-9(10)14/h2-4,7,11,15,18H,5-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyZOJJNHGGGCRLQX-UHFFFAOYSA-N
XLogP1.00
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic 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

4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18858489
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7592630
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862
N-(2-chloro-5-nitrophenyl)-2-(4-phenylphenyl)acetamide
CID 92556751
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid (CID 18858499) is 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid is CC(O)CNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is ZOJJNHGGGCRLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O6/c1-7(18)6-15-11(13(20)21)5-12(19)16-10-4-8(17(22)23)2-3-9(10)14/h2-4,7,11,15,18H,5-6H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid?
4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 345.74 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18858499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).