2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid

C12H7N5O2 — CID 112595307

IUPAC2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
SMILESN#Cc1ncn(-c2cccc(C(=O)O)c2N)c1C#N
InChIInChI=1S/C12H7N5O2/c13-4-8-10(5-14)17(6-16-8)9-3-1-2-7(11(9)15)12(18)19/h1-3,6H,15H2,(H,18,19)
InChIKeyOFCLXXFTMXLYJF-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.90
Rot. Bonds2

About 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid

2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid (PubChem CID 112595307) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
PubChem CID112595307
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
SMILESN#Cc1ncn(-c2cccc(C(=O)O)c2N)c1C#N
InChIInChI=1S/C12H7N5O2/c13-4-8-10(5-14)17(6-16-8)9-3-1-2-7(11(9)15)12(18)19/h1-3,6H,15H2,(H,18,19)
InChIKeyOFCLXXFTMXLYJF-UHFFFAOYSA-N
XLogP0.90
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid?
The IUPAC name of 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid (CID 112595307) is 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid is N#Cc1ncn(-c2cccc(C(=O)O)c2N)c1C#N.
What is the InChIKey of 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid?
The InChIKey is OFCLXXFTMXLYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c13-4-8-10(5-14)17(6-16-8)9-3-1-2-7(11(9)15)12(18)19/h1-3,6H,15H2,(H,18,19).
What are the key properties of 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid?
2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid has a molecular weight of 253.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid is sourced from PubChem (CID 112595307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).