2-(2-nitroanilino)acetic acid

C8H8N2O4 — CID 21554

IUPAC2-(2-nitroanilino)acetic acid
SMILESO=C(O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c11-8(12)5-9-6-3-1-2-4-7(6)10(13)14/h1-4,9H,5H2,(H,11,12)
InChIKeyLGBCEZSPCHBRFQ-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.09
Rot. Bonds4

About 2-(2-nitroanilino)acetic acid

2-(2-nitroanilino)acetic acid (PubChem CID 21554) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2-(2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(2-nitroanilino)acetic acid
PubChem CID21554
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name2-(2-nitroanilino)acetic acid
SMILESO=C(O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c11-8(12)5-9-6-3-1-2-4-7(6)10(13)14/h1-4,9H,5H2,(H,11,12)
InChIKeyLGBCEZSPCHBRFQ-UHFFFAOYSA-N
XLogP1.09
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.09
H-Bond Donors ≤ 52
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroanilino)acetic acid?
The IUPAC name of 2-(2-nitroanilino)acetic acid (CID 21554) is 2-(2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(2-nitroanilino)acetic acid?
The canonical SMILES for 2-(2-nitroanilino)acetic acid is O=C(O)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroanilino)acetic acid?
The InChIKey is LGBCEZSPCHBRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-8(12)5-9-6-3-1-2-4-7(6)10(13)14/h1-4,9H,5H2,(H,11,12).
What are the key properties of 2-(2-nitroanilino)acetic acid?
2-(2-nitroanilino)acetic acid has a molecular weight of 196.16 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroanilino)acetic acid is sourced from PubChem (CID 21554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).