2-methyl-4-nitro-1-prop-2-enylimidazole

C7H9N3O2 — CID 702277

IUPAC2-methyl-4-nitro-1-prop-2-enylimidazole
SMILESC=CCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C7H9N3O2/c1-3-4-9-5-7(10(11)12)8-6(9)2/h3,5H,1,4H2,2H3
InChIKeyNSPRVKRGZZVZLX-UHFFFAOYSA-N
MW167.17 g/mol
LogP1.29
Rot. Bonds3

About 2-methyl-4-nitro-1-prop-2-enylimidazole

2-methyl-4-nitro-1-prop-2-enylimidazole (PubChem CID 702277) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 2-methyl-4-nitro-1-prop-2-enylimidazole.

Molecular Properties

Compound Name2-methyl-4-nitro-1-prop-2-enylimidazole
PubChem CID702277
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name2-methyl-4-nitro-1-prop-2-enylimidazole
SMILESC=CCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C7H9N3O2/c1-3-4-9-5-7(10(11)12)8-6(9)2/h3,5H,1,4H2,2H3
InChIKeyNSPRVKRGZZVZLX-UHFFFAOYSA-N
XLogP1.29
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-nitro-1-prop-2-enylimidazole 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-4-nitro-1-prop-2-enylimidazole?
The IUPAC name of 2-methyl-4-nitro-1-prop-2-enylimidazole (CID 702277) is 2-methyl-4-nitro-1-prop-2-enylimidazole.
What is the SMILES notation for 2-methyl-4-nitro-1-prop-2-enylimidazole?
The canonical SMILES for 2-methyl-4-nitro-1-prop-2-enylimidazole is C=CCn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of 2-methyl-4-nitro-1-prop-2-enylimidazole?
The InChIKey is NSPRVKRGZZVZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-3-4-9-5-7(10(11)12)8-6(9)2/h3,5H,1,4H2,2H3.
What are the key properties of 2-methyl-4-nitro-1-prop-2-enylimidazole?
2-methyl-4-nitro-1-prop-2-enylimidazole has a molecular weight of 167.17 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-1-prop-2-enylimidazole is sourced from PubChem (CID 702277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).