1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole

C13H13N3O2 — CID 77113060

IUPAC1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole
SMILESCn1cncc1C=C(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-15-10-14-9-13(15)8-12(16(17)18)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3
InChIKeyPAHHSPFWIGQBKM-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.28
Rot. Bonds4

About 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole

1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole (PubChem CID 77113060) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole.

Molecular Properties

Compound Name1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole
PubChem CID77113060
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole
SMILESCn1cncc1C=C(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-15-10-14-9-13(15)8-12(16(17)18)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3
InChIKeyPAHHSPFWIGQBKM-UHFFFAOYSA-N
XLogP2.28
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-benzyl-5-phenyl-1H-imidazole
CID 10444038
1-(4-nitrophenethyl)-1H-imidazole
CID 3317166
1-(4-Nitrobenzyl)-1H-imidazole
CID 585819
1-Methyl-5-phenyl-imidazol-2-amine
CID 1132927
1-Methyl-5-phenyl-1H-imidazole
CID 3746343
1-methyl-4-phenyl-1H-imidazole
CID 2748782
1-Methyl-5-nitro-2-(2-phenylethenyl)imidazole
CID 5824373
1-Methyl-5-nitro-2-(2-phenylethyl)imidazole
CID 44186672
1-Methyl-2-[2-(4-methylphenyl)ethyl]-5-nitroimidazole
CID 44186673
1-Benzyl-4-nitro-1H-imidazole
CID 534138
6,7-Dihydro-2-(4-nitrophenyl)-5H-pyrrolo(1,2-a)imidazole
CID 910705
Imidazole, 2-nitro-1-(p-nitrobenzyl)-
CID 100456

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole?
The IUPAC name of 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole (CID 77113060) is 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole.
What is the SMILES notation for 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole?
The canonical SMILES for 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole is Cn1cncc1C=C(Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole?
The InChIKey is PAHHSPFWIGQBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-15-10-14-9-13(15)8-12(16(17)18)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3.
What are the key properties of 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole?
1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole has a molecular weight of 243.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole is sourced from PubChem (CID 77113060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).