2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole

C11H12N6O4 — CID 6385426

IUPAC2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1/C=C/Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C11H12N6O4/c1-8-12-10(16(18)19)6-14(8)4-3-5-15-7-11(17(20)21)13-9(15)2/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyNCGYBIBAMCQSSU-ONEGZZNKSA-N
MW292.26 g/mol
LogP1.68
Rot. Bonds5

About 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole

2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole (PubChem CID 6385426) has the molecular formula C11H12N6O4 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole.

Molecular Properties

Compound Name2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole
PubChem CID6385426
Molecular FormulaC11H12N6O4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1/C=C/Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C11H12N6O4/c1-8-12-10(16(18)19)6-14(8)4-3-5-15-7-11(17(20)21)13-9(15)2/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyNCGYBIBAMCQSSU-ONEGZZNKSA-N
XLogP1.68
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole 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-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole?
The IUPAC name of 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole (CID 6385426) is 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole.
What is the SMILES notation for 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole?
The canonical SMILES for 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole is Cc1nc([N+](=O)[O-])cn1/C=C/Cn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole?
The InChIKey is NCGYBIBAMCQSSU-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12N6O4/c1-8-12-10(16(18)19)6-14(8)4-3-5-15-7-11(17(20)21)13-9(15)2/h3-4,6-7H,5H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole?
2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole has a molecular weight of 292.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-3-(2-methyl-4-nitroimidazol-1-yl)prop-2-enyl]-4-nitroimidazole is sourced from PubChem (CID 6385426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).