4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid

C12H5FN4O2 — CID 112595426

IUPAC4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid
SMILESN#Cc1ncn(-c2ccc(C(=O)O)cc2F)c1C#N
InChIInChI=1S/C12H5FN4O2/c13-8-3-7(12(18)19)1-2-10(8)17-6-16-9(4-14)11(17)5-15/h1-3,6H,(H,18,19)
InChIKeyOUYPQDLUTVMPFI-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.45
Rot. Bonds2

About 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid

4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid (PubChem CID 112595426) has the molecular formula C12H5FN4O2 and a molecular weight of 256.20 g/mol. Its IUPAC name is 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid
PubChem CID112595426
Molecular FormulaC12H5FN4O2
Molecular Weight256.20 g/mol
Exact Mass256.04
IUPAC Name4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid
SMILESN#Cc1ncn(-c2ccc(C(=O)O)cc2F)c1C#N
InChIInChI=1S/C12H5FN4O2/c13-8-3-7(12(18)19)1-2-10(8)17-6-16-9(4-14)11(17)5-15/h1-3,6H,(H,18,19)
InChIKeyOUYPQDLUTVMPFI-UHFFFAOYSA-N
XLogP1.45
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595307
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate
CID 115944890
2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid
CID 115944951
2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
CID 115944688
2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595309
1-(2-cyanophenyl)imidazole-4,5-dicarbonitrile
CID 112595092
3-(4-chloro-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790998
3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
CID 112595010
1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
CID 114089127
1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 115945020
1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid
CID 62315454
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 103594391

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid (CID 112595426) is 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid is N#Cc1ncn(-c2ccc(C(=O)O)cc2F)c1C#N.
What is the InChIKey of 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is OUYPQDLUTVMPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5FN4O2/c13-8-3-7(12(18)19)1-2-10(8)17-6-16-9(4-14)11(17)5-15/h1-3,6H,(H,18,19).
What are the key properties of 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid?
4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 256.20 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 112595426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).