3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid

C14H8N4O3 — CID 169393283

IUPAC3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H8N4O3/c15-5-9-11(10(6-16)13(19)18-12(9)17)7-2-1-3-8(4-7)14(20)21/h1-4H,(H,20,21)(H3,17,18,19)
InChIKeySBKRRNDMUZSLEN-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.07
Rot. Bonds2

About 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid

3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid (PubChem CID 169393283) has the molecular formula C14H8N4O3 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
PubChem CID169393283
Molecular FormulaC14H8N4O3
Molecular Weight280.24 g/mol
Exact Mass280.06
IUPAC Name3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H8N4O3/c15-5-9-11(10(6-16)13(19)18-12(9)17)7-2-1-3-8(4-7)14(20)21/h1-4H,(H,20,21)(H3,17,18,19)
InChIKeySBKRRNDMUZSLEN-UHFFFAOYSA-N
XLogP1.07
TPSA143.76 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 ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[3-(3-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393913
2-amino-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395402
2-amino-4-[3-(furan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393411
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-methoxybenzoic acid
CID 169394934
3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684
2-amino-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393882
2-amino-4-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414
methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
CID 169395668
ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate
CID 169394983
2-amino-6-oxo-4-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169395006
2-amino-4-(3-cyano-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395729
4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid
CID 169394294

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid?
The IUPAC name of 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid (CID 169393283) is 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid?
The canonical SMILES for 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid?
The InChIKey is SBKRRNDMUZSLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3/c15-5-9-11(10(6-16)13(19)18-12(9)17)7-2-1-3-8(4-7)14(20)21/h1-4H,(H,20,21)(H3,17,18,19).
What are the key properties of 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid?
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid has a molecular weight of 280.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid is sourced from PubChem (CID 169393283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).