1-(3-methylphenyl)-4-nitroimidazole

C10H9N3O2 — CID 14906221

IUPAC1-(3-methylphenyl)-4-nitroimidazole
SMILESCc1cccc(-n2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C10H9N3O2/c1-8-3-2-4-9(5-8)12-6-10(11-7-12)13(14)15/h2-7H,1H3
InChIKeyVMLKANQJBMQWCX-UHFFFAOYSA-N
MW203.20 g/mol
LogP2.09
Rot. Bonds2

About 1-(3-methylphenyl)-4-nitroimidazole

1-(3-methylphenyl)-4-nitroimidazole (PubChem CID 14906221) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-nitroimidazole
PubChem CID14906221
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name1-(3-methylphenyl)-4-nitroimidazole
SMILESCc1cccc(-n2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C10H9N3O2/c1-8-3-2-4-9(5-8)12-6-10(11-7-12)13(14)15/h2-7H,1H3
InChIKeyVMLKANQJBMQWCX-UHFFFAOYSA-N
XLogP2.09
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-nitroimidazole?
The IUPAC name of 1-(3-methylphenyl)-4-nitroimidazole (CID 14906221) is 1-(3-methylphenyl)-4-nitroimidazole.
What is the SMILES notation for 1-(3-methylphenyl)-4-nitroimidazole?
The canonical SMILES for 1-(3-methylphenyl)-4-nitroimidazole is Cc1cccc(-n2cnc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-nitroimidazole?
The InChIKey is VMLKANQJBMQWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-8-3-2-4-9(5-8)12-6-10(11-7-12)13(14)15/h2-7H,1H3.
What are the key properties of 1-(3-methylphenyl)-4-nitroimidazole?
1-(3-methylphenyl)-4-nitroimidazole has a molecular weight of 203.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-nitroimidazole is sourced from PubChem (CID 14906221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).