[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea

C17H12Cl2N6O5 — CID 136890882

IUPAC[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
SMILESNC(=O)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N6O5/c18-9-3-1-7(5-10(9)19)15(26)13(23-24-17(20)28)14-16(27)22-12-6-8(25(29)30)2-4-11(12)21-14/h1-6,15,26H,(H,22,27)(H3,20,24,28)/b23-13+/t15-/m1/s1
InChIKeyJDMLZSINFBLGIL-LJGKHRNASA-N
MW451.23 g/mol
LogP2.24
Rot. Bonds5

About [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea

[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea (PubChem CID 136890882) has the molecular formula C17H12Cl2N6O5 and a molecular weight of 451.23 g/mol. Its IUPAC name is [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
PubChem CID136890882
Molecular FormulaC17H12Cl2N6O5
Molecular Weight451.23 g/mol
Exact Mass450.02
IUPAC Name[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
SMILESNC(=O)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N6O5/c18-9-3-1-7(5-10(9)19)15(26)13(23-24-17(20)28)14-16(27)22-12-6-8(25(29)30)2-4-11(12)21-14/h1-6,15,26H,(H,22,27)(H3,20,24,28)/b23-13+/t15-/m1/s1
InChIKeyJDMLZSINFBLGIL-LJGKHRNASA-N
XLogP2.24
TPSA176.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.23
LogP ≤ 52.24
H-Bond Donors ≤ 54
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

[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
CID 3271748
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-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136890851
[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
CID 136774489
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
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500
[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea
CID 136916584
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea?
The IUPAC name of [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea (CID 136890882) is [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea.
What is the SMILES notation for [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea?
The canonical SMILES for [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea is NC(=O)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea?
The InChIKey is JDMLZSINFBLGIL-LJGKHRNASA-N. The full InChI is InChI=1S/C17H12Cl2N6O5/c18-9-3-1-7(5-10(9)19)15(26)13(23-24-17(20)28)14-16(27)22-12-6-8(25(29)30)2-4-11(12)21-14/h1-6,15,26H,(H,22,27)(H3,20,24,28)/b23-13+/t15-/m1/s1.
What are the key properties of [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea?
[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea has a molecular weight of 451.23 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea is sourced from PubChem (CID 136890882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).