1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole

C12H13N3O3 — CID 23242063

IUPAC1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
SMILESCOc1ccc(Cn2cnc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C12H13N3O3/c1-9-12(15(16)17)13-8-14(9)7-10-3-5-11(18-2)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyROLHMYKJUUAKHM-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.16
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole

1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole (PubChem CID 23242063) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
PubChem CID23242063
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
SMILESCOc1ccc(Cn2cnc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C12H13N3O3/c1-9-12(15(16)17)13-8-14(9)7-10-3-5-11(18-2)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyROLHMYKJUUAKHM-UHFFFAOYSA-N
XLogP2.16
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.16
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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Related Compounds

5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
1-[(4-methoxyphenyl)methyl]imidazole-4,5-dicarboxamide
CID 122517680
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
1,3-bis[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87725856
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 143044407
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876
methyl 5-fluoro-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-4-carboxylate
CID 154942266
1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-4-amine
CID 141220719
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole (CID 23242063) is 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole is COc1ccc(Cn2cnc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole?
The InChIKey is ROLHMYKJUUAKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-9-12(15(16)17)13-8-14(9)7-10-3-5-11(18-2)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole?
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole has a molecular weight of 247.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole is sourced from PubChem (CID 23242063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).