2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid

C12H12N2O4 — CID 62250258

IUPAC2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)[nH]2)cc1OC
InChIInChI=1S/C12H12N2O4/c1-17-9-4-3-7(5-10(9)18-2)11-13-6-8(14-11)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeySFAYBLZIOWCENM-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.79
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid

2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid (PubChem CID 62250258) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
PubChem CID62250258
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)[nH]2)cc1OC
InChIInChI=1S/C12H12N2O4/c1-17-9-4-3-7(5-10(9)18-2)11-13-6-8(14-11)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeySFAYBLZIOWCENM-UHFFFAOYSA-N
XLogP1.79
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate
CID 13621686
2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxamide
CID 13621690
1-[2-[4-[(2S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazol-5-yl]ethanone
CID 13621700
1-[2-[[4-[(2S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methyl]-1H-imidazol-5-yl]ethanone
CID 13621757
2,6-dimethoxy-4-(5-methyl-1H-imidazol-2-yl)phenol
CID 154667095
2-Benzo[1,3]dioxol-5-YL-5-methyl-3H-imidazole-4-carboxylic acid ethyl ester
CID 5308675
CID 13621597
CID 13621597
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-[5-(hydroxymethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 13621647
[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-(4-fluorophenyl)methanone
CID 49787915
2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 45157073
2-Benzo[1,3]dioxol-5-YL-5-methyl-3H-imidazole-4-carboxylic acid
CID 6622478
Methyl 2-[4-(3-tert. butylamino-2-hydroxypropoxy)phenyl]imidazole-4-carboxylate
CID 12521607

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid (CID 62250258) is 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid is COc1ccc(-c2ncc(C(=O)O)[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is SFAYBLZIOWCENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-9-4-3-7(5-10(9)18-2)11-13-6-8(14-11)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid?
2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 62250258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).