sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one

C15H8N3NaO4 — CID 139225952

IUPACsodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[n-]c1=O.[Na+]
InChIInChI=1S/C15H9N3O4.Na/c19-14(9-5-7-10(8-6-9)18(21)22)13-15(20)17-12-4-2-1-3-11(12)16-13;/h1-8H,(H,17,19,20);/q;+1/p-1
InChIKeyCQVOFNJCFFEOPW-UHFFFAOYSA-M
MW317.24 g/mol
LogP-1.30
Rot. Bonds3

About sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one

sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one (PubChem CID 139225952) has the molecular formula C15H8N3NaO4 and a molecular weight of 317.24 g/mol. Its IUPAC name is sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one.

Molecular Properties

Compound Namesodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one
PubChem CID139225952
Molecular FormulaC15H8N3NaO4
Molecular Weight317.24 g/mol
Exact Mass317.04
IUPAC Namesodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[n-]c1=O.[Na+]
InChIInChI=1S/C15H9N3O4.Na/c19-14(9-5-7-10(8-6-9)18(21)22)13-15(20)17-12-4-2-1-3-11(12)16-13;/h1-8H,(H,17,19,20);/q;+1/p-1
InChIKeyCQVOFNJCFFEOPW-UHFFFAOYSA-M
XLogP-1.30
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-(2-phenylquinolin-3-yl)methanone
CID 137346253
(4-nitrophenyl)-(1-phenylpyrazolo[4,3-b]quinoxalin-3-yl)methanone
CID 11315417
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride
CID 10044507
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
CID 18785316

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one?
The IUPAC name of sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one (CID 139225952) is sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one.
What is the SMILES notation for sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one?
The canonical SMILES for sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one is O=C(c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[n-]c1=O.[Na+].
What is the InChIKey of sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one?
The InChIKey is CQVOFNJCFFEOPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9N3O4.Na/c19-14(9-5-7-10(8-6-9)18(21)22)13-15(20)17-12-4-2-1-3-11(12)16-13;/h1-8H,(H,17,19,20);/q;+1/p-1.
What are the key properties of sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one?
sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one has a molecular weight of 317.24 g/mol, XLogP of -1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one is sourced from PubChem (CID 139225952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).