3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one

C28H24N10O8 — CID 136754470

IUPAC3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
SMILESCN/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)/C(=N/NC)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1
InChIInChI=1S/C28H24N10O8/c1-29-35-21(23-27(41)33-19-11-15(37(43)44)7-9-17(19)31-23)25(39)13-3-5-14(6-4-13)26(40)22(36-30-2)24-28(42)34-20-12-16(38(45)46)8-10-18(20)32-24/h3-12,25-26,29-30,39-40H,1-2H3,(H,33,41)(H,34,42)/b35-21+,36-22+/t25-,26+
InChIKeyJNUXSNRWICAODT-XJKUVVHUSA-N
MW628.56 g/mol
LogP1.29
Rot. Bonds10

About 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one

3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 136754470) has the molecular formula C28H24N10O8 and a molecular weight of 628.56 g/mol. Its IUPAC name is 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
PubChem CID136754470
Molecular FormulaC28H24N10O8
Molecular Weight628.56 g/mol
Exact Mass628.18
IUPAC Name3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
SMILESCN/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)/C(=N/NC)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1
InChIInChI=1S/C28H24N10O8/c1-29-35-21(23-27(41)33-19-11-15(37(43)44)7-9-17(19)31-23)25(39)13-3-5-14(6-4-13)26(40)22(36-30-2)24-28(42)34-20-12-16(38(45)46)8-10-18(20)32-24/h3-12,25-26,29-30,39-40H,1-2H3,(H,33,41)(H,34,42)/b35-21+,36-22+/t25-,26+
InChIKeyJNUXSNRWICAODT-XJKUVVHUSA-N
XLogP1.29
TPSA267.02 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(Z)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 135499182
N-[(Z)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136843273
N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136916573
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
CID 136756969
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
CID 3271748
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543
methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
3-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 136890882
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea
CID 136916584

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one (CID 136754470) is 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one is CN/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)/C(=N/NC)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1.
What is the InChIKey of 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is JNUXSNRWICAODT-XJKUVVHUSA-N. The full InChI is InChI=1S/C28H24N10O8/c1-29-35-21(23-27(41)33-19-11-15(37(43)44)7-9-17(19)31-23)25(39)13-3-5-14(6-4-13)26(40)22(36-30-2)24-28(42)34-20-12-16(38(45)46)8-10-18(20)32-24/h3-12,25-26,29-30,39-40H,1-2H3,(H,33,41)(H,34,42)/b35-21+,36-22+/t25-,26+.
What are the key properties of 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 628.56 g/mol, XLogP of 1.29, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 136754470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).