3-(4-nitroimidazol-1-yl)aniline

C9H8N4O2 — CID 23906338

IUPAC3-(4-nitroimidazol-1-yl)aniline
SMILESNc1cccc(-n2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C9H8N4O2/c10-7-2-1-3-8(4-7)12-5-9(11-6-12)13(14)15/h1-6H,10H2
InChIKeyGVQRIWOFIMTOLV-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.36
Rot. Bonds2

About 3-(4-nitroimidazol-1-yl)aniline

3-(4-nitroimidazol-1-yl)aniline (PubChem CID 23906338) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-(4-nitroimidazol-1-yl)aniline.

Molecular Properties

Compound Name3-(4-nitroimidazol-1-yl)aniline
PubChem CID23906338
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name3-(4-nitroimidazol-1-yl)aniline
SMILESNc1cccc(-n2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C9H8N4O2/c10-7-2-1-3-8(4-7)12-5-9(11-6-12)13(14)15/h1-6H,10H2
InChIKeyGVQRIWOFIMTOLV-UHFFFAOYSA-N
XLogP1.36
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
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-(4-nitroimidazol-1-yl)aniline 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-(4-nitroimidazol-1-yl)aniline?
The IUPAC name of 3-(4-nitroimidazol-1-yl)aniline (CID 23906338) is 3-(4-nitroimidazol-1-yl)aniline.
What is the SMILES notation for 3-(4-nitroimidazol-1-yl)aniline?
The canonical SMILES for 3-(4-nitroimidazol-1-yl)aniline is Nc1cccc(-n2cnc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(4-nitroimidazol-1-yl)aniline?
The InChIKey is GVQRIWOFIMTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c10-7-2-1-3-8(4-7)12-5-9(11-6-12)13(14)15/h1-6H,10H2.
What are the key properties of 3-(4-nitroimidazol-1-yl)aniline?
3-(4-nitroimidazol-1-yl)aniline has a molecular weight of 204.19 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroimidazol-1-yl)aniline is sourced from PubChem (CID 23906338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).