(2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone

C16H12N4O6 — CID 98556530

IUPAC(2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone
SMILESO=C(/C=C1\Nc2ccc([N+](=O)[O-])cc2N[C@@H]1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O6/c21-15(9-2-1-3-10(6-9)19(23)24)8-14-16(22)18-13-7-11(20(25)26)4-5-12(13)17-14/h1-8,16-18,22H/b14-8-/t16-/m1/s1
InChIKeyKMUNZQOCLSFPQQ-WPMUKRGUSA-N
MW356.29 g/mol
LogP2.43
Rot. Bonds4

About (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone

(2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone (PubChem CID 98556530) has the molecular formula C16H12N4O6 and a molecular weight of 356.29 g/mol. Its IUPAC name is (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone
PubChem CID98556530
Molecular FormulaC16H12N4O6
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Name(2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone
SMILESO=C(/C=C1\Nc2ccc([N+](=O)[O-])cc2N[C@@H]1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O6/c21-15(9-2-1-3-10(6-9)19(23)24)8-14-16(22)18-13-7-11(20(25)26)4-5-12(13)17-14/h1-8,16-18,22H/b14-8-/t16-/m1/s1
InChIKeyKMUNZQOCLSFPQQ-WPMUKRGUSA-N
XLogP2.43
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(2E)-2-(3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene)-1-(3-nitrophenyl)ethanone
CID 5388448
(2Z)-2-(3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene)-1-(3-nitrophenyl)ethanone
CID 6277000
3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 948057
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
formyl 3-nitrobenzoate
CID 151361935
3-nitrobenzoyl iodide
CID 87511250
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone?
The IUPAC name of (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone (CID 98556530) is (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone is O=C(/C=C1\Nc2ccc([N+](=O)[O-])cc2N[C@@H]1O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone?
The InChIKey is KMUNZQOCLSFPQQ-WPMUKRGUSA-N. The full InChI is InChI=1S/C16H12N4O6/c21-15(9-2-1-3-10(6-9)19(23)24)8-14-16(22)18-13-7-11(20(25)26)4-5-12(13)17-14/h1-8,16-18,22H/b14-8-/t16-/m1/s1.
What are the key properties of (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone?
(2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone has a molecular weight of 356.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 98556530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).