2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid

C11H12ClN3O5 — CID 115555372

IUPAC2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC(=O)NCC(=O)O
InChIInChI=1S/C11H12ClN3O5/c1-6-2-9(15(19)20)7(12)3-8(6)13-4-10(16)14-5-11(17)18/h2-3,13H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyDJRUYBNBBUGHFE-UHFFFAOYSA-N
MW301.69 g/mol
LogP1.17
Rot. Bonds6

About 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid

2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid (PubChem CID 115555372) has the molecular formula C11H12ClN3O5 and a molecular weight of 301.69 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
PubChem CID115555372
Molecular FormulaC11H12ClN3O5
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC Name2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC(=O)NCC(=O)O
InChIInChI=1S/C11H12ClN3O5/c1-6-2-9(15(19)20)7(12)3-8(6)13-4-10(16)14-5-11(17)18/h2-3,13H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyDJRUYBNBBUGHFE-UHFFFAOYSA-N
XLogP1.17
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 51.17
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-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]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

2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 103591117
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 43465699
2-(tert-butylamino)-N-(5-chloro-2-methyl-4-nitrophenyl)acetamide
CID 104668148
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501
2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
CID 115555461
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
2-[[2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetyl]amino]acetic acid
CID 83269694
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride
CID 173276187
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid (CID 115555372) is 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid?
The InChIKey is DJRUYBNBBUGHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5/c1-6-2-9(15(19)20)7(12)3-8(6)13-4-10(16)14-5-11(17)18/h2-3,13H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid?
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid has a molecular weight of 301.69 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid is sourced from PubChem (CID 115555372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).