7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

C15H8N4O4 — CID 10804702

IUPAC7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c[n+](=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2n1[O-]
InChIInChI=1S/C15H8N4O4/c16-8-13-9-17(20)14-6-3-11(7-15(14)18(13)21)10-1-4-12(5-2-10)19(22)23/h1-7,9H
InChIKeyUINBVAAVEVEMSS-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.35
Rot. Bonds2

About 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (PubChem CID 10804702) has the molecular formula C15H8N4O4 and a molecular weight of 308.25 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
PubChem CID10804702
Molecular FormulaC15H8N4O4
Molecular Weight308.25 g/mol
Exact Mass308.05
IUPAC Name7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c[n+](=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2n1[O-]
InChIInChI=1S/C15H8N4O4/c16-8-13-9-17(20)14-6-3-11(7-15(14)18(13)21)10-1-4-12(5-2-10)19(22)23/h1-7,9H
InChIKeyUINBVAAVEVEMSS-UHFFFAOYSA-N
XLogP2.35
TPSA117.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(4-Nitrophenyl)-4a,5,6,7,8,8a-hexahydroquinoxaline 1,4-dioxide
CID 2966200
3-(4-Fluorophenyl)-7-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25110647
2-Quinoxalinecarbonitrile, 7-methyl-3-phenyl-, 1,4-dioxide
CID 25110903
7-Methyl-3-(4-methylphenyl)quinoxaline-2-carbonitrile 1,4-dioxide
CID 25111021
1,4-Dioxido-3-phenyl-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
CID 25111249
3-(4-Fluorophenyl)-6,7-dimethyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25111461
4-Nitro-5-(piperidin-1-yl)benzene-1,2-dicarbonitrile
CID 3566429
2-Quinoxalinecarbonitrile, 3-phenyl-, 1,4-dioxide
CID 11579806
4-(2-Methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 2973302
4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile
CID 3709150
4-Nitro-5-(4-methyl-1-piperidinyl)phthalonitrile
CID 3492149
7-Methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
CID 10774430

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (CID 10804702) is 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is N#Cc1c[n+](=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2n1[O-].
What is the InChIKey of 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The InChIKey is UINBVAAVEVEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O4/c16-8-13-9-17(20)14-6-3-11(7-15(14)18(13)21)10-1-4-12(5-2-10)19(22)23/h1-7,9H.
What are the key properties of 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile has a molecular weight of 308.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 10804702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).