1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole

C17H15N3O3 — CID 20839430

IUPAC1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole
SMILESC=C(c1ccc([N+](=O)[O-])o1)c1nccn1Cc1ccc(C)cc1
InChIInChI=1S/C17H15N3O3/c1-12-3-5-14(6-4-12)11-19-10-9-18-17(19)13(2)15-7-8-16(23-15)20(21)22/h3-10H,2,11H2,1H3
InChIKeyMQYHZGDCRWXZQK-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.80
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole

1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole (PubChem CID 20839430) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole
PubChem CID20839430
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole
SMILESC=C(c1ccc([N+](=O)[O-])o1)c1nccn1Cc1ccc(C)cc1
InChIInChI=1S/C17H15N3O3/c1-12-3-5-14(6-4-12)11-19-10-9-18-17(19)13(2)15-7-8-16(23-15)20(21)22/h3-10H,2,11H2,1H3
InChIKeyMQYHZGDCRWXZQK-UHFFFAOYSA-N
XLogP3.80
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.80
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 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole?
The IUPAC name of 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole (CID 20839430) is 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole is C=C(c1ccc([N+](=O)[O-])o1)c1nccn1Cc1ccc(C)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole?
The InChIKey is MQYHZGDCRWXZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12-3-5-14(6-4-12)11-19-10-9-18-17(19)13(2)15-7-8-16(23-15)20(21)22/h3-10H,2,11H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole?
1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole has a molecular weight of 309.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole is sourced from PubChem (CID 20839430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).