1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid

C12H11N3O6 — CID 83004258

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESCOc1cc(-n2cnc(C(=O)O)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H11N3O6/c1-20-10-3-8(9(15(18)19)4-11(10)21-2)14-5-7(12(16)17)13-6-14/h3-6H,1-2H3,(H,16,17)
InChIKeyNKELDLZIEIRJMA-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.50
Rot. Bonds5

About 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid

1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid (PubChem CID 83004258) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
PubChem CID83004258
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESCOc1cc(-n2cnc(C(=O)O)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H11N3O6/c1-20-10-3-8(9(15(18)19)4-11(10)21-2)14-5-7(12(16)17)13-6-14/h3-6H,1-2H3,(H,16,17)
InChIKeyNKELDLZIEIRJMA-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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

1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid
CID 116739681
1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 66079759
1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid
CID 63343227
1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid
CID 82994915
1-(2,4-dimethoxyphenyl)imidazole-4-carboxylic acid
CID 82480116
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-(4,5-dimethoxy-2-nitrophenyl)pyrazole
CID 83008145
4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole
CID 83004087
1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid
CID 19801913
1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide
CID 174496399
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid (CID 83004258) is 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid is COc1cc(-n2cnc(C(=O)O)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid?
The InChIKey is NKELDLZIEIRJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c1-20-10-3-8(9(15(18)19)4-11(10)21-2)14-5-7(12(16)17)13-6-14/h3-6H,1-2H3,(H,16,17).
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid?
1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid has a molecular weight of 293.24 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 83004258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).