3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid

C19H11N3O6 — CID 172845605

IUPAC3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid
SMILESN#Cn1cc(-c2c(C(=O)O)ccc(C(=O)O)c2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C19H11N3O6/c20-9-22-8-13(21-16(22)10-4-2-1-3-5-10)14-11(17(23)24)6-7-12(18(25)26)15(14)19(27)28/h1-8H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyXJKKJODBIAJABS-UHFFFAOYSA-N
MW377.31 g/mol
LogP2.64
Rot. Bonds5

About 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid

3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid (PubChem CID 172845605) has the molecular formula C19H11N3O6 and a molecular weight of 377.31 g/mol. Its IUPAC name is 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid
PubChem CID172845605
Molecular FormulaC19H11N3O6
Molecular Weight377.31 g/mol
Exact Mass377.06
IUPAC Name3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid
SMILESN#Cn1cc(-c2c(C(=O)O)ccc(C(=O)O)c2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C19H11N3O6/c20-9-22-8-13(21-16(22)10-4-2-1-3-5-10)14-11(17(23)24)6-7-12(18(25)26)15(14)19(27)28/h1-8H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyXJKKJODBIAJABS-UHFFFAOYSA-N
XLogP2.64
TPSA153.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-3-phenylphthalic acid
CID 151383359
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904
1-hydroxy-4-oxo-2-phenylpyrimidine-5-carboxylic acid
CID 174849997
3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid
CID 21156003
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
3-phenylphthalic acid;dihydrobromide
CID 67683459
3-(4-hydroxyphenyl)benzene-1,2,4-tricarboxylic acid
CID 23436693
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
anthracene;3-phenylphthalic acid
CID 161382372
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid
CID 134122368
2H-benzotriazole;3-phenylphthalic acid
CID 175494316

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid (CID 172845605) is 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid is N#Cn1cc(-c2c(C(=O)O)ccc(C(=O)O)c2C(=O)O)nc1-c1ccccc1.
What is the InChIKey of 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid?
The InChIKey is XJKKJODBIAJABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O6/c20-9-22-8-13(21-16(22)10-4-2-1-3-5-10)14-11(17(23)24)6-7-12(18(25)26)15(14)19(27)28/h1-8H,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid?
3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid has a molecular weight of 377.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 172845605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).