3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one

C18H15Cl2N5O4 — CID 136890851

IUPAC3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
SMILESCN(C)/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2N5O4/c1-24(2)23-15(17(26)9-3-5-11(19)12(20)7-9)16-18(27)22-14-8-10(25(28)29)4-6-13(14)21-16/h3-8,17,26H,1-2H3,(H,22,27)/b23-15+/t17-/m1/s1
InChIKeyCXGNOUWWRIYXFJ-HAFIMRKLSA-N
MW436.26 g/mol
LogP3.14
Rot. Bonds5

About 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one

3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 136890851) has the molecular formula C18H15Cl2N5O4 and a molecular weight of 436.26 g/mol. Its IUPAC name is 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
PubChem CID136890851
Molecular FormulaC18H15Cl2N5O4
Molecular Weight436.26 g/mol
Exact Mass435.05
IUPAC Name3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
SMILESCN(C)/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2N5O4/c1-24(2)23-15(17(26)9-3-5-11(19)12(20)7-9)16-18(27)22-14-8-10(25(28)29)4-6-13(14)21-16/h3-8,17,26H,1-2H3,(H,22,27)/b23-15+/t17-/m1/s1
InChIKeyCXGNOUWWRIYXFJ-HAFIMRKLSA-N
XLogP3.14
TPSA124.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one
CID 137265850
methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 136890882
2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide
CID 137265827
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
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
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543
7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(3-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 135499201
N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide
CID 136774473
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one (CID 136890851) is 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one is CN(C)/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is CXGNOUWWRIYXFJ-HAFIMRKLSA-N. The full InChI is InChI=1S/C18H15Cl2N5O4/c1-24(2)23-15(17(26)9-3-5-11(19)12(20)7-9)16-18(27)22-14-8-10(25(28)29)4-6-13(14)21-16/h3-8,17,26H,1-2H3,(H,22,27)/b23-15+/t17-/m1/s1.
What are the key properties of 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 436.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 136890851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).