2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C13H6ClN5O3 — CID 169393107

IUPAC2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H6ClN5O3/c14-9-2-1-6(3-10(9)19(21)22)11-7(4-15)12(17)18-13(20)8(11)5-16/h1-3H,(H3,17,18,20)
InChIKeyJIZJOZWKTJBTLJ-UHFFFAOYSA-N
MW315.68 g/mol
LogP1.93
Rot. Bonds2

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

2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169393107) has the molecular formula C13H6ClN5O3 and a molecular weight of 315.68 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169393107
Molecular FormulaC13H6ClN5O3
Molecular Weight315.68 g/mol
Exact Mass315.02
IUPAC Name2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H6ClN5O3/c14-9-2-1-6(3-10(9)19(21)22)11-7(4-15)12(17)18-13(20)8(11)5-16/h1-3H,(H3,17,18,20)
InChIKeyJIZJOZWKTJBTLJ-UHFFFAOYSA-N
XLogP1.93
TPSA149.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169393107) is 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is JIZJOZWKTJBTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN5O3/c14-9-2-1-6(3-10(9)19(21)22)11-7(4-15)12(17)18-13(20)8(11)5-16/h1-3H,(H3,17,18,20).
What are the key properties of 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 315.68 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169393107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).