5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile

C13H12N6O4 — CID 160770499

IUPAC5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile
SMILESC.N#Cc1c[nH]c(=O)c(N)c1.N#Cc1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O3.C6H5N3O.CH4/c7-2-4-1-5(9(11)12)6(10)8-3-4;7-2-4-1-5(8)6(10)9-3-4;/h1,3H,(H,8,10);1,3H,8H2,(H,9,10);1H4
InChIKeyRZGDMDXMLCWVHW-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.62
Rot. Bonds1

About 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile

5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 160770499) has the molecular formula C13H12N6O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID160770499
Molecular FormulaC13H12N6O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile
SMILESC.N#Cc1c[nH]c(=O)c(N)c1.N#Cc1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O3.C6H5N3O.CH4/c7-2-4-1-5(9(11)12)6(10)8-3-4;7-2-4-1-5(8)6(10)9-3-4;/h1,3H,(H,8,10);1,3H,8H2,(H,9,10);1H4
InChIKeyRZGDMDXMLCWVHW-UHFFFAOYSA-N
XLogP0.62
TPSA182.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
5-(5-amino-6-oxo-1H-pyridin-3-yl)pyridine-3-carbonitrile
CID 90261250
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382
4-(difluoromethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
CID 130076538
7-nitro-3H-benzimidazole-5-carbonitrile
CID 130772161
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
CID 133092130
3-nitro-5-(2,4,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092307
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile
CID 106695323

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile (CID 160770499) is 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile is C.N#Cc1c[nH]c(=O)c(N)c1.N#Cc1c[nH]c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is RZGDMDXMLCWVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O3.C6H5N3O.CH4/c7-2-4-1-5(9(11)12)6(10)8-3-4;7-2-4-1-5(8)6(10)9-3-4;/h1,3H,(H,8,10);1,3H,8H2,(H,9,10);1H4.
What are the key properties of 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile?
5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 316.28 g/mol, XLogP of 0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 160770499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).