1-(3,4-dimethoxyphenyl)-4-nitroimidazole

C11H11N3O4 — CID 53231877

IUPAC1-(3,4-dimethoxyphenyl)-4-nitroimidazole
SMILESCOc1ccc(-n2cnc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C11H11N3O4/c1-17-9-4-3-8(5-10(9)18-2)13-6-11(12-7-13)14(15)16/h3-7H,1-2H3
InChIKeyYKQORBOCVIMRCY-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.80
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-4-nitroimidazole

1-(3,4-dimethoxyphenyl)-4-nitroimidazole (PubChem CID 53231877) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-nitroimidazole
PubChem CID53231877
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name1-(3,4-dimethoxyphenyl)-4-nitroimidazole
SMILESCOc1ccc(-n2cnc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C11H11N3O4/c1-17-9-4-3-8(5-10(9)18-2)13-6-11(12-7-13)14(15)16/h3-7H,1-2H3
InChIKeyYKQORBOCVIMRCY-UHFFFAOYSA-N
XLogP1.80
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(4-nitroimidazol-1-yl)aniline
CID 23906338
5-(4-nitroimidazol-1-yl)-1H-indole
CID 137363545
4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15993278
2-[1-(3,4-dimethoxyphenyl)imidazol-4-yl]acetic acid
CID 82485425
N-cyclopentyl-2,3-dimethoxy-5-(4-nitroimidazol-1-yl)benzamide
CID 137363041
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
CID 24650224
butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate
CID 53231879
1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole
CID 86306096
1-(2-bromo-4-methylphenyl)-4-nitroimidazole
CID 53231765
1-(2,5-dichlorophenyl)-4-nitroimidazole
CID 24756833
4-(4-nitroimidazol-1-yl)-N-phenylpyridine-2-carboxamide
CID 45028411

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-nitroimidazole?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-nitroimidazole (CID 53231877) is 1-(3,4-dimethoxyphenyl)-4-nitroimidazole.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-nitroimidazole?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-nitroimidazole is COc1ccc(-n2cnc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-nitroimidazole?
The InChIKey is YKQORBOCVIMRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-17-9-4-3-8(5-10(9)18-2)13-6-11(12-7-13)14(15)16/h3-7H,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-nitroimidazole?
1-(3,4-dimethoxyphenyl)-4-nitroimidazole has a molecular weight of 249.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-nitroimidazole is sourced from PubChem (CID 53231877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).