2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C16H8ClN5O — CID 169395255

IUPAC2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C16H8ClN5O/c17-13-4-8-1-2-9(3-10(8)7-21-13)14-11(5-18)15(20)22-16(23)12(14)6-19/h1-4,7H,(H3,20,22,23)
InChIKeyHCJXGAVKDSPJQK-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.57
Rot. Bonds1

About 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395255) has the molecular formula C16H8ClN5O and a molecular weight of 321.73 g/mol. Its IUPAC name is 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395255
Molecular FormulaC16H8ClN5O
Molecular Weight321.73 g/mol
Exact Mass321.04
IUPAC Name2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C16H8ClN5O/c17-13-4-8-1-2-9(3-10(8)7-21-13)14-11(5-18)15(20)22-16(23)12(14)6-19/h1-4,7H,(H3,20,22,23)
InChIKeyHCJXGAVKDSPJQK-UHFFFAOYSA-N
XLogP2.57
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589080
2-amino-4-[4-(3,4-dichlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395599
2-amino-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393882
2-amino-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393028
2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394089
2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394588
2-amino-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyridine-3,5-dicarbonitrile
CID 169394863
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393716
2-amino-6-oxo-4-(4-prop-2-ynoxyphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393291
2-amino-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393917
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
2-amino-4-[3-(3-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393913

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395255) is 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc2cc(Cl)ncc2c1.
What is the InChIKey of 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is HCJXGAVKDSPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClN5O/c17-13-4-8-1-2-9(3-10(8)7-21-13)14-11(5-18)15(20)22-16(23)12(14)6-19/h1-4,7H,(H3,20,22,23).
What are the key properties of 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 321.73 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).