1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole

C12H12N4O4 — CID 116621762

IUPAC1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole
SMILESCc1ncn(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H12N4O4/c1-8-9(2)14(7-13-8)6-10-3-4-11(15(17)18)5-12(10)16(19)20/h3-5,7H,6H2,1-2H3
InChIKeyLHARJXWKTVZIDW-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.36
Rot. Bonds4

About 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole

1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole (PubChem CID 116621762) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole.

Molecular Properties

Compound Name1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole
PubChem CID116621762
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole
SMILESCc1ncn(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H12N4O4/c1-8-9(2)14(7-13-8)6-10-3-4-11(15(17)18)5-12(10)16(19)20/h3-5,7H,6H2,1-2H3
InChIKeyLHARJXWKTVZIDW-UHFFFAOYSA-N
XLogP2.36
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole?
The IUPAC name of 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole (CID 116621762) is 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole.
What is the SMILES notation for 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole?
The canonical SMILES for 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole is Cc1ncn(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole?
The InChIKey is LHARJXWKTVZIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-8-9(2)14(7-13-8)6-10-3-4-11(15(17)18)5-12(10)16(19)20/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole?
1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole has a molecular weight of 276.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole is sourced from PubChem (CID 116621762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).