2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone

C12H11N3O3 — CID 57381746

IUPAC2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone
SMILESCc1cncn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O3/c1-9-6-13-8-14(9)7-12(16)10-2-4-11(5-3-10)15(17)18/h2-6,8H,7H2,1H3
InChIKeyVBFMELHQDYSEQJ-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.98
Rot. Bonds4

About 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone

2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 57381746) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID57381746
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone
SMILESCc1cncn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O3/c1-9-6-13-8-14(9)7-12(16)10-2-4-11(5-3-10)15(17)18/h2-6,8H,7H2,1H3
InChIKeyVBFMELHQDYSEQJ-UHFFFAOYSA-N
XLogP1.98
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone (CID 57381746) is 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone is Cc1cncn1CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is VBFMELHQDYSEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-9-6-13-8-14(9)7-12(16)10-2-4-11(5-3-10)15(17)18/h2-6,8H,7H2,1H3.
What are the key properties of 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 245.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 57381746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).