4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid

C13H12N2O5 — CID 116520138

IUPAC4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)c2nc[nH]c2C(=O)O)cc1OC
InChIInChI=1S/C13H12N2O5/c1-19-8-4-3-7(5-9(8)20-2)12(16)10-11(13(17)18)15-6-14-10/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyBISKSCTYDTVKRZ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.36
Rot. Bonds5

About 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid

4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid (PubChem CID 116520138) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
PubChem CID116520138
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)c2nc[nH]c2C(=O)O)cc1OC
InChIInChI=1S/C13H12N2O5/c1-19-8-4-3-7(5-9(8)20-2)12(16)10-11(13(17)18)15-6-14-10/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyBISKSCTYDTVKRZ-UHFFFAOYSA-N
XLogP1.36
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520175
4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520126
4-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82296194
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-(4-methoxy-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid
CID 116520237
4-(1-methyl-2-oxo-3H-indole-5-carbonyl)-1H-imidazole-5-carboxylic acid
CID 116520148
4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585615
[4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone
CID 100944119
4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid
CID 106877093
(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107976718
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
[6-(3,4-dimethoxybenzoyl)-5-(2-hydroxyethyl)pyridazin-3-yl]-(3,4-dimethoxyphenyl)methanone
CID 10972445

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid (CID 116520138) is 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid is COc1ccc(C(=O)c2nc[nH]c2C(=O)O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is BISKSCTYDTVKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-19-8-4-3-7(5-9(8)20-2)12(16)10-11(13(17)18)15-6-14-10/h3-6H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid?
4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 116520138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).