5-nitro-1-oxidopyridin-1-ium-3-carbonitrile

C6H3N3O3 — CID 119097592

IUPAC5-nitro-1-oxidopyridin-1-ium-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])c[n+]([O-])c1
InChIInChI=1S/C6H3N3O3/c7-2-5-1-6(9(11)12)4-8(10)3-5/h1,3-4H
InChIKeyCRJXMSSGMHCJEY-UHFFFAOYSA-N
MW165.11 g/mol
LogP0.10
Rot. Bonds1

About 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile

5-nitro-1-oxidopyridin-1-ium-3-carbonitrile (PubChem CID 119097592) has the molecular formula C6H3N3O3 and a molecular weight of 165.11 g/mol. Its IUPAC name is 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-1-oxidopyridin-1-ium-3-carbonitrile
PubChem CID119097592
Molecular FormulaC6H3N3O3
Molecular Weight165.11 g/mol
Exact Mass165.02
IUPAC Name5-nitro-1-oxidopyridin-1-ium-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])c[n+]([O-])c1
InChIInChI=1S/C6H3N3O3/c7-2-5-1-6(9(11)12)4-8(10)3-5/h1,3-4H
InChIKeyCRJXMSSGMHCJEY-UHFFFAOYSA-N
XLogP0.10
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitrobenzonitrile
CID 20062
3-nitro-5-[(5-nitro-1-oxidopyridin-1-ium-3-yl)disulfanyl]-1-oxidopyridin-1-ium
CID 20587299
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
3-(2-cyanoethenyl)-5-nitrobenzonitrile
CID 169483975
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
CID 170800296
2-cyano-4-nitrophenolate
CID 15373227
2-ethyl-4-nitrobenzonitrile
CID 67236310
4-amino-3-nitrobenzonitrile
CID 595901
3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile
CID 170563403
3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478938
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile?
The IUPAC name of 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile (CID 119097592) is 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile?
The canonical SMILES for 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile is N#Cc1cc([N+](=O)[O-])c[n+]([O-])c1.
What is the InChIKey of 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile?
The InChIKey is CRJXMSSGMHCJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O3/c7-2-5-1-6(9(11)12)4-8(10)3-5/h1,3-4H.
What are the key properties of 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile?
5-nitro-1-oxidopyridin-1-ium-3-carbonitrile has a molecular weight of 165.11 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-oxidopyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 119097592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).