2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid

C13H8N4O3 — CID 115944951

IUPAC2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(-n2cnc(C#N)c2C#N)c1
InChIInChI=1S/C13H8N4O3/c1-20-8-2-3-9(13(18)19)11(4-8)17-7-16-10(5-14)12(17)6-15/h2-4,7H,1H3,(H,18,19)
InChIKeyXQUIHARLWRWIGE-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.32
Rot. Bonds3

About 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid

2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid (PubChem CID 115944951) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid
PubChem CID115944951
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(-n2cnc(C#N)c2C#N)c1
InChIInChI=1S/C13H8N4O3/c1-20-8-2-3-9(13(18)19)11(4-8)17-7-16-10(5-14)12(17)6-15/h2-4,7H,1H3,(H,18,19)
InChIKeyXQUIHARLWRWIGE-UHFFFAOYSA-N
XLogP1.32
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
CID 115944688
2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595307
6-(4,5-dicyanoimidazol-1-yl)-2-methylpyridine-3-carboxylic acid
CID 112595037
4-amino-2-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbenzamide
CID 115944574
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate
CID 115944890
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
CID 115944894
3-(4-methoxy-2-methylphenyl)benzimidazole-4-carboxylic acid
CID 115933322
1-(2-cyanophenyl)imidazole-4,5-dicarbonitrile
CID 112595092
1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one
CID 163284683
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
CID 81302139
4-methoxy-2-(4-methylazepan-1-yl)benzoic acid
CID 81309603
1-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595783

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid?
The IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid (CID 115944951) is 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid?
The canonical SMILES for 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(-n2cnc(C#N)c2C#N)c1.
What is the InChIKey of 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid?
The InChIKey is XQUIHARLWRWIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c1-20-8-2-3-9(13(18)19)11(4-8)17-7-16-10(5-14)12(17)6-15/h2-4,7H,1H3,(H,18,19).
What are the key properties of 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid?
2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 115944951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).