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

C22H15Cl2N5O4 — CID 136866789

IUPAC3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1/C(=N\Nc1ccccc1)[C@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2N5O4/c23-12-6-8-15(16(24)10-12)21(30)19(28-27-13-4-2-1-3-5-13)20-22(31)26-18-11-14(29(32)33)7-9-17(18)25-20/h1-11,21,27,30H,(H,26,31)/b28-19+/t21-/m1/s1
InChIKeyHITDSWDYKXJLFC-APMPPKRVSA-N
MW484.30 g/mol
LogP4.69
Rot. Bonds6

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

3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 136866789) has the molecular formula C22H15Cl2N5O4 and a molecular weight of 484.30 g/mol. Its IUPAC name is 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
PubChem CID136866789
Molecular FormulaC22H15Cl2N5O4
Molecular Weight484.30 g/mol
Exact Mass483.05
IUPAC Name3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1/C(=N\Nc1ccccc1)[C@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2N5O4/c23-12-6-8-15(16(24)10-12)21(30)19(28-27-13-4-2-1-3-5-13)20-22(31)26-18-11-14(29(32)33)7-9-17(18)25-20/h1-11,21,27,30H,(H,26,31)/b28-19+/t21-/m1/s1
InChIKeyHITDSWDYKXJLFC-APMPPKRVSA-N
XLogP4.69
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 54.69
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': '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
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
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
[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 136890882
N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide
CID 135573341
methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500
3-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one (CID 136866789) is 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one is O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1/C(=N\Nc1ccccc1)[C@H](O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is HITDSWDYKXJLFC-APMPPKRVSA-N. The full InChI is InChI=1S/C22H15Cl2N5O4/c23-12-6-8-15(16(24)10-12)21(30)19(28-27-13-4-2-1-3-5-13)20-22(31)26-18-11-14(29(32)33)7-9-17(18)25-20/h1-11,21,27,30H,(H,26,31)/b28-19+/t21-/m1/s1.
What are the key properties of 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 484.30 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 136866789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).