2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate

C14H10N3O6- — CID 135720694

IUPAC2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2NC1=C([O-])C(O)c1ccco1
InChIInChI=1S/C14H11N3O6/c18-12(10-2-1-5-23-10)13(19)11-14(20)16-8-4-3-7(17(21)22)6-9(8)15-11/h1-6,12,15,18-19H,(H,16,20)/p-1
InChIKeySOZLBTUNTGAFGA-UHFFFAOYSA-M
MW316.25 g/mol
LogP0.86
Rot. Bonds3

About 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate

2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate (PubChem CID 135720694) has the molecular formula C14H10N3O6- and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate.

Molecular Properties

Compound Name2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate
PubChem CID135720694
Molecular FormulaC14H10N3O6-
Molecular Weight316.25 g/mol
Exact Mass316.06
IUPAC Name2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2NC1=C([O-])C(O)c1ccco1
InChIInChI=1S/C14H11N3O6/c18-12(10-2-1-5-23-10)13(19)11-14(20)16-8-4-3-7(17(21)22)6-9(8)15-11/h1-6,12,15,18-19H,(H,16,20)/p-1
InChIKeySOZLBTUNTGAFGA-UHFFFAOYSA-M
XLogP0.86
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
3-[1-(2,2-dimethylhydrazinyl)-2-(furan-2-yl)-2-hydroxyethylidene]-7-nitro-4H-quinoxalin-2-olate
CID 135801154
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
7-[furan-2-yl(hydroxy)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61086743
2-(furan-2-yl)-2-hydroxyacetate
CID 4549959
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
8-nitro-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 20813911
ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 11979462
3-(furan-2-yl)-5-nitro-1H-indazole
CID 76847948
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
1-(furan-2-yl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 60760616
2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide
CID 78867811

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate?
The IUPAC name of 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate (CID 135720694) is 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate.
What is the SMILES notation for 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate?
The canonical SMILES for 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate is O=C1Nc2ccc([N+](=O)[O-])cc2NC1=C([O-])C(O)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate?
The InChIKey is SOZLBTUNTGAFGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N3O6/c18-12(10-2-1-5-23-10)13(19)11-14(20)16-8-4-3-7(17(21)22)6-9(8)15-11/h1-6,12,15,18-19H,(H,16,20)/p-1.
What are the key properties of 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate?
2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate has a molecular weight of 316.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate is sourced from PubChem (CID 135720694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).