2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C13H5Cl2FN4O — CID 169394089

IUPAC2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C13H5Cl2FN4O/c14-8-1-5(2-9(16)11(8)15)10-6(3-17)12(19)20-13(21)7(10)4-18/h1-2H,(H3,19,20,21)
InChIKeyYQNSRWYLSKXSAM-UHFFFAOYSA-N
MW323.11 g/mol
LogP2.81
Rot. Bonds1

About 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394089) has the molecular formula C13H5Cl2FN4O and a molecular weight of 323.11 g/mol. Its IUPAC name is 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394089
Molecular FormulaC13H5Cl2FN4O
Molecular Weight323.11 g/mol
Exact Mass321.98
IUPAC Name2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C13H5Cl2FN4O/c14-8-1-5(2-9(16)11(8)15)10-6(3-17)12(19)20-13(21)7(10)4-18/h1-2H,(H3,19,20,21)
InChIKeyYQNSRWYLSKXSAM-UHFFFAOYSA-N
XLogP2.81
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[4-(3,4-dichlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395599
2-amino-4-[4-(3,5-dichlorophenyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394270
2-amino-4-(3-bromo-5-chloro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394477
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393716
2-amino-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393028
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-(2,6-dichloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395243
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543
4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid
CID 169394294
2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393728
2-amino-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393917
2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395255

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394089) is 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(F)c(Cl)c(Cl)c1.
What is the InChIKey of 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is YQNSRWYLSKXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2FN4O/c14-8-1-5(2-9(16)11(8)15)10-6(3-17)12(19)20-13(21)7(10)4-18/h1-2H,(H3,19,20,21).
What are the key properties of 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 323.11 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).