2-(4-carbamoyl-2-nitroanilino)acetic acid

C9H9N3O5 — CID 43386338

IUPAC2-(4-carbamoyl-2-nitroanilino)acetic acid
SMILESNC(=O)c1ccc(NCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O5/c10-9(15)5-1-2-6(11-4-8(13)14)7(3-5)12(16)17/h1-3,11H,4H2,(H2,10,15)(H,13,14)
InChIKeyJSRPZTBVNACQHO-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.19
Rot. Bonds5

About 2-(4-carbamoyl-2-nitroanilino)acetic acid

2-(4-carbamoyl-2-nitroanilino)acetic acid (PubChem CID 43386338) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-nitroanilino)acetic acid
PubChem CID43386338
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Name2-(4-carbamoyl-2-nitroanilino)acetic acid
SMILESNC(=O)c1ccc(NCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O5/c10-9(15)5-1-2-6(11-4-8(13)14)7(3-5)12(16)17/h1-3,11H,4H2,(H2,10,15)(H,13,14)
InChIKeyJSRPZTBVNACQHO-UHFFFAOYSA-N
XLogP0.19
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-carbamoyl-2-nitroanilino)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

4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-nitroanilino)acetic acid?
The IUPAC name of 2-(4-carbamoyl-2-nitroanilino)acetic acid (CID 43386338) is 2-(4-carbamoyl-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(4-carbamoyl-2-nitroanilino)acetic acid is NC(=O)c1ccc(NCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-carbamoyl-2-nitroanilino)acetic acid?
The InChIKey is JSRPZTBVNACQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c10-9(15)5-1-2-6(11-4-8(13)14)7(3-5)12(16)17/h1-3,11H,4H2,(H2,10,15)(H,13,14).
What are the key properties of 2-(4-carbamoyl-2-nitroanilino)acetic acid?
2-(4-carbamoyl-2-nitroanilino)acetic acid has a molecular weight of 239.19 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-nitroanilino)acetic acid is sourced from PubChem (CID 43386338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).