2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C15H11N3O5 — CID 169405432

IUPAC2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1C#N
InChIInChI=1S/C15H11N3O5/c1-6-4-7(2-3-8(6)5-16)9-10(14(20)21)12(17)18-13(19)11(9)15(22)23/h2-4H,1H3,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyWGACKVUOVUCSJS-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.20
Rot. Bonds3

About 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405432) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405432
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1C#N
InChIInChI=1S/C15H11N3O5/c1-6-4-7(2-3-8(6)5-16)9-10(14(20)21)12(17)18-13(19)11(9)15(22)23/h2-4H,1H3,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyWGACKVUOVUCSJS-UHFFFAOYSA-N
XLogP1.20
TPSA157.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407296
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280
2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405328
2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407841
2-amino-4-(4-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404956
2-amino-4-(3-chloro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407864
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-[4-(4-ethylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406962
2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404976
2-amino-4-[3-(4-ethylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405745
2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405898

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405432) is 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Cc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1C#N.
What is the InChIKey of 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is WGACKVUOVUCSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c1-6-4-7(2-3-8(6)5-16)9-10(14(20)21)12(17)18-13(19)11(9)15(22)23/h2-4H,1H3,(H,20,21)(H,22,23)(H3,17,18,19).
What are the key properties of 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 313.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).