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

C14H8ClN3O5 — CID 169407296

IUPAC2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESN#Cc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1Cl
InChIInChI=1S/C14H8ClN3O5/c15-7-3-5(1-2-6(7)4-16)8-9(13(20)21)11(17)18-12(19)10(8)14(22)23/h1-3H,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyPMCOTMKUSLTQHE-UHFFFAOYSA-N
MW333.69 g/mol
LogP1.55
Rot. Bonds3

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

2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407296) has the molecular formula C14H8ClN3O5 and a molecular weight of 333.69 g/mol. Its IUPAC name is 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407296
Molecular FormulaC14H8ClN3O5
Molecular Weight333.69 g/mol
Exact Mass333.02
IUPAC Name2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESN#Cc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1Cl
InChIInChI=1S/C14H8ClN3O5/c15-7-3-5(1-2-6(7)4-16)8-9(13(20)21)11(17)18-12(19)10(8)14(22)23/h1-3H,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyPMCOTMKUSLTQHE-UHFFFAOYSA-N
XLogP1.55
TPSA157.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.69
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405432
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280
2-amino-4-(3-chloro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407864
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405339
2-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407946
2-amino-4-[4-(2-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405394
2-amino-4-[3-(3-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405860
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-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407583

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407296) is 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is N#Cc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1Cl.
What is the InChIKey of 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is PMCOTMKUSLTQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O5/c15-7-3-5(1-2-6(7)4-16)8-9(13(20)21)11(17)18-12(19)10(8)14(22)23/h1-3H,(H,20,21)(H,22,23)(H3,17,18,19).
What are the key properties of 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 333.69 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).