4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid

C20H11ClN4O3 — CID 169394294

IUPAC4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccccc1-c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C20H11ClN4O3/c21-16-7-10(5-6-13(16)20(27)28)11-3-1-2-4-12(11)17-14(8-22)18(24)25-19(26)15(17)9-23/h1-7H,(H,27,28)(H3,24,25,26)
InChIKeyISNYRVHWEIRFBU-UHFFFAOYSA-N
MW390.79 g/mol
LogP3.39
Rot. Bonds3

About 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid

4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid (PubChem CID 169394294) has the molecular formula C20H11ClN4O3 and a molecular weight of 390.79 g/mol. Its IUPAC name is 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid
PubChem CID169394294
Molecular FormulaC20H11ClN4O3
Molecular Weight390.79 g/mol
Exact Mass390.05
IUPAC Name4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccccc1-c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C20H11ClN4O3/c21-16-7-10(5-6-13(16)20(27)28)11-3-1-2-4-12(11)17-14(8-22)18(24)25-19(26)15(17)9-23/h1-7H,(H,27,28)(H3,24,25,26)
InChIKeyISNYRVHWEIRFBU-UHFFFAOYSA-N
XLogP3.39
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[2-(4-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393911
2-amino-4-[2-(3-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393888
2-amino-4-[4-(3,4-dichlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395599
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
CID 169395026
2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394089
2-amino-4-(2-chloro-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393277
2-amino-6-oxo-4-[2-(4-phenylmethoxyphenyl)phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169394120
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
2-amino-4-(2-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393002
2-amino-4-(2-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393004
[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate
CID 169395905
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-methoxybenzoic acid
CID 169394934

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid (CID 169394294) is 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccccc1-c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid?
The InChIKey is ISNYRVHWEIRFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN4O3/c21-16-7-10(5-6-13(16)20(27)28)11-3-1-2-4-12(11)17-14(8-22)18(24)25-19(26)15(17)9-23/h1-7H,(H,27,28)(H3,24,25,26).
What are the key properties of 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid?
4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid has a molecular weight of 390.79 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid is sourced from PubChem (CID 169394294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).