1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone

C13H13N3O3 — CID 62871209

IUPAC1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1-n1cnc(C)c1C
InChIInChI=1S/C13H13N3O3/c1-8-9(2)15(7-14-8)13-5-4-11(16(18)19)6-12(13)10(3)17/h4-7H,1-3H3
InChIKeyIJIZQHXVZRBKHJ-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.60
Rot. Bonds3

About 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone

1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone (PubChem CID 62871209) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone
PubChem CID62871209
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1-n1cnc(C)c1C
InChIInChI=1S/C13H13N3O3/c1-8-9(2)15(7-14-8)13-5-4-11(16(18)19)6-12(13)10(3)17/h4-7H,1-3H3
InChIKeyIJIZQHXVZRBKHJ-UHFFFAOYSA-N
XLogP2.60
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
CID 55210885
(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
CID 78941404
1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone
CID 62873582
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone
CID 106597317
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
CID 135042738
2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
CID 116541603
1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
CID 63002704
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone (CID 62871209) is 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1-n1cnc(C)c1C.
What is the InChIKey of 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone?
The InChIKey is IJIZQHXVZRBKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-9(2)15(7-14-8)13-5-4-11(16(18)19)6-12(13)10(3)17/h4-7H,1-3H3.
What are the key properties of 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone?
1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone has a molecular weight of 259.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone is sourced from PubChem (CID 62871209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).