2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine

C17H15ClN8O4 — CID 136774500

IUPAC2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
SMILESNN=C(N)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN8O4/c18-9-3-6-11-12(7-9)22-16(28)14(21-11)13(24-25-17(19)23-20)15(27)8-1-4-10(5-2-8)26(29)30/h1-7,15,27H,20H2,(H,22,28)(H3,19,23,25)/b24-13+/t15-/m0/s1
InChIKeyJLZNUVZPZKKHAB-MMTYYTLLSA-N
MW430.81 g/mol
LogP0.70
Rot. Bonds5

About 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine

2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine (PubChem CID 136774500) has the molecular formula C17H15ClN8O4 and a molecular weight of 430.81 g/mol. Its IUPAC name is 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine.

Molecular Properties

Compound Name2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
PubChem CID136774500
Molecular FormulaC17H15ClN8O4
Molecular Weight430.81 g/mol
Exact Mass430.09
IUPAC Name2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
SMILESNN=C(N)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN8O4/c18-9-3-6-11-12(7-9)22-16(28)14(21-11)13(24-25-17(19)23-20)15(27)8-1-4-10(5-2-8)26(29)30/h1-7,15,27H,20H2,(H,22,28)(H3,19,23,25)/b24-13+/t15-/m0/s1
InChIKeyJLZNUVZPZKKHAB-MMTYYTLLSA-N
XLogP0.70
TPSA197.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
[(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
[(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-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethanehydrazonoyl]-1H-quinoxalin-2-one
CID 136801360
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
3-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
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
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
CID 3271748
7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(3-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 135499201

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine?
The IUPAC name of 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine (CID 136774500) is 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine.
What is the SMILES notation for 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine?
The canonical SMILES for 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine is NN=C(N)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine?
The InChIKey is JLZNUVZPZKKHAB-MMTYYTLLSA-N. The full InChI is InChI=1S/C17H15ClN8O4/c18-9-3-6-11-12(7-9)22-16(28)14(21-11)13(24-25-17(19)23-20)15(27)8-1-4-10(5-2-8)26(29)30/h1-7,15,27H,20H2,(H,22,28)(H3,19,23,25)/b24-13+/t15-/m0/s1.
What are the key properties of 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine?
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine has a molecular weight of 430.81 g/mol, XLogP of 0.70, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine is sourced from PubChem (CID 136774500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).