1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole

C11H11N3O3 — CID 3003609

IUPAC1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole
SMILESCOc1ccc(-n2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C11H11N3O3/c1-8-12-11(14(15)16)7-13(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
InChIKeyFKZNZCUDABQCBV-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole

1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole (PubChem CID 3003609) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole
PubChem CID3003609
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole
SMILESCOc1ccc(-n2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C11H11N3O3/c1-8-12-11(14(15)16)7-13(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
InChIKeyFKZNZCUDABQCBV-UHFFFAOYSA-N
XLogP2.10
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.10
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-methoxyphenyl)-2-methyl-4-nitroimidazole?
The IUPAC name of 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole (CID 3003609) is 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole is COc1ccc(-n2cc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole?
The InChIKey is FKZNZCUDABQCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8-12-11(14(15)16)7-13(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole?
1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole has a molecular weight of 233.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-methyl-4-nitroimidazole is sourced from PubChem (CID 3003609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).