2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid

C15H8N2O4 — CID 72548036

IUPAC2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1ccccc1C(=O)O
InChIInChI=1S/C15H8N2O4/c16-6-8-5-12(18)14(19)11(7-17)13(8)9-3-1-2-4-10(9)15(20)21/h1-5,18-19H,(H,20,21)
InChIKeyNSHPXJYPBXTTTJ-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.21
Rot. Bonds2

About 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid

2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid (PubChem CID 72548036) has the molecular formula C15H8N2O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid
PubChem CID72548036
Molecular FormulaC15H8N2O4
Molecular Weight280.24 g/mol
Exact Mass280.05
IUPAC Name2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1ccccc1C(=O)O
InChIInChI=1S/C15H8N2O4/c16-6-8-5-12(18)14(19)11(7-17)13(8)9-3-1-2-4-10(9)15(20)21/h1-5,18-19H,(H,20,21)
InChIKeyNSHPXJYPBXTTTJ-UHFFFAOYSA-N
XLogP2.21
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid?
The IUPAC name of 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid (CID 72548036) is 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid.
What is the SMILES notation for 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid?
The canonical SMILES for 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid is N#Cc1cc(O)c(O)c(C#N)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid?
The InChIKey is NSHPXJYPBXTTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O4/c16-6-8-5-12(18)14(19)11(7-17)13(8)9-3-1-2-4-10(9)15(20)21/h1-5,18-19H,(H,20,21).
What are the key properties of 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid?
2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid has a molecular weight of 280.24 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid is sourced from PubChem (CID 72548036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).