3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid

C12H11N3O6 — CID 61395625

IUPAC3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C12H11N3O6/c1-14-6-13-10(15(18)19)11(14)21-8-4-3-7(12(16)17)5-9(8)20-2/h3-6H,1-2H3,(H,16,17)
InChIKeyZZWVXAHCGXOKOX-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.83
Rot. Bonds5

About 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid

3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid (PubChem CID 61395625) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
PubChem CID61395625
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C12H11N3O6/c1-14-6-13-10(15(18)19)11(14)21-8-4-3-7(12(16)17)5-9(8)20-2/h3-6H,1-2H3,(H,16,17)
InChIKeyZZWVXAHCGXOKOX-UHFFFAOYSA-N
XLogP1.83
TPSA116.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395703
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid
CID 61397980
4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
CID 43517280
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
CID 15384548
3-methoxy-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 55161660
1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole
CID 18095594
5-(4-chloro-3-methylphenoxy)-1-methyl-4-nitroimidazole
CID 18095134

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The IUPAC name of 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid (CID 61395625) is 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The canonical SMILES for 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid is COc1cc(C(=O)O)ccc1Oc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The InChIKey is ZZWVXAHCGXOKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c1-14-6-13-10(15(18)19)11(14)21-8-4-3-7(12(16)17)5-9(8)20-2/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid has a molecular weight of 293.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 61395625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).