3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid

C10H11N3O5 — CID 3860825

IUPAC3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid
SMILESCC(=O)Nc1c(C)c(N)cc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O5/c1-4-7(11)3-6(10(15)16)9(13(17)18)8(4)12-5(2)14/h3H,11H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyBTBNIDUYZBWBIO-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.14
Rot. Bonds3

About 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid

3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid (PubChem CID 3860825) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid
PubChem CID3860825
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid
SMILESCC(=O)Nc1c(C)c(N)cc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O5/c1-4-7(11)3-6(10(15)16)9(13(17)18)8(4)12-5(2)14/h3H,11H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyBTBNIDUYZBWBIO-UHFFFAOYSA-N
XLogP1.14
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid?
The IUPAC name of 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid (CID 3860825) is 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid?
The canonical SMILES for 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid is CC(=O)Nc1c(C)c(N)cc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid?
The InChIKey is BTBNIDUYZBWBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c1-4-7(11)3-6(10(15)16)9(13(17)18)8(4)12-5(2)14/h3H,11H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid?
3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid has a molecular weight of 253.21 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 3860825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).