3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid

C13H8N4O2 — CID 112595010

IUPAC3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
SMILESN#Cc1ncn(Cc2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C13H8N4O2/c14-5-11-12(6-15)17(8-16-11)7-9-2-1-3-10(4-9)13(18)19/h1-4,8H,7H2,(H,18,19)
InChIKeyFDXKBGQRLMNJKQ-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.37
Rot. Bonds3

About 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid

3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid (PubChem CID 112595010) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
PubChem CID112595010
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
SMILESN#Cc1ncn(Cc2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C13H8N4O2/c14-5-11-12(6-15)17(8-16-11)7-9-2-1-3-10(4-9)13(18)19/h1-4,8H,7H2,(H,18,19)
InChIKeyFDXKBGQRLMNJKQ-UHFFFAOYSA-N
XLogP1.37
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid
CID 115944669
5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid
CID 112595005
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
N-(1-benzyl-5-cyanoimidazol-4-yl)-3-chlorobenzamide
CID 11724600
3-chloro-N-[1-[(3-chlorophenyl)methyl]-5-cyanoimidazol-4-yl]benzamide
CID 139986469
1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595486
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
N-benzyl-2-(4,5-dicyanoimidazol-1-yl)-N-methylacetamide
CID 75508724
1-(thiophen-3-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595726
5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630421
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid (CID 112595010) is 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid is N#Cc1ncn(Cc2cccc(C(=O)O)c2)c1C#N.
What is the InChIKey of 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid?
The InChIKey is FDXKBGQRLMNJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c14-5-11-12(6-15)17(8-16-11)7-9-2-1-3-10(4-9)13(18)19/h1-4,8H,7H2,(H,18,19).
What are the key properties of 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid?
3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid has a molecular weight of 252.23 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 112595010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).