7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one

C16H11ClN4O5 — CID 136916593

IUPAC7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2nc1/C(=N\O)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11ClN4O5/c17-9-3-6-11-12(7-9)19-16(23)14(18-11)13(20-24)15(22)8-1-4-10(5-2-8)21(25)26/h1-7,15,22,24H,(H,19,23)/b20-13+/t15-/m1/s1
InChIKeyBUNZELLKAVADAP-OOWUWCJESA-N
MW374.74 g/mol
LogP2.40
Rot. Bonds4

About 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one

7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 136916593) has the molecular formula C16H11ClN4O5 and a molecular weight of 374.74 g/mol. Its IUPAC name is 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID136916593
Molecular FormulaC16H11ClN4O5
Molecular Weight374.74 g/mol
Exact Mass374.04
IUPAC Name7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2nc1/C(=N\O)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11ClN4O5/c17-9-3-6-11-12(7-9)19-16(23)14(18-11)13(20-24)15(22)8-1-4-10(5-2-8)21(25)26/h1-7,15,22,24H,(H,19,23)/b20-13+/t15-/m1/s1
InChIKeyBUNZELLKAVADAP-OOWUWCJESA-N
XLogP2.40
TPSA141.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 52.40
H-Bond Donors ≤ 53
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': 'oxime_1', '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-[hydroxy-(3-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 135499201
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500
7-chloro-3-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethanehydrazonoyl]-1H-quinoxalin-2-one
CID 136801360
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543
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
3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one
CID 137265850
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one (CID 136916593) is 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one is O=c1[nH]c2cc(Cl)ccc2nc1/C(=N\O)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is BUNZELLKAVADAP-OOWUWCJESA-N. The full InChI is InChI=1S/C16H11ClN4O5/c17-9-3-6-11-12(7-9)19-16(23)14(18-11)13(20-24)15(22)8-1-4-10(5-2-8)21(25)26/h1-7,15,22,24H,(H,19,23)/b20-13+/t15-/m1/s1.
What are the key properties of 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one?
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 374.74 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 136916593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).