N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide

C19H17N7O6 — CID 3271748

IUPACN-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(O)C(=NNC(N)=O)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1
InChIInChI=1S/C19H17N7O6/c1-9(27)21-11-4-2-10(3-5-11)17(28)15(24-25-19(20)30)16-18(29)23-14-8-12(26(31)32)6-7-13(14)22-16/h2-8,17,28H,1H3,(H,21,27)(H,23,29)(H3,20,25,30)
InChIKeyAVUGFEUOQPNZOM-UHFFFAOYSA-N
MW439.39 g/mol
LogP0.90
Rot. Bonds6

About N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide

N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide (PubChem CID 3271748) has the molecular formula C19H17N7O6 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
PubChem CID3271748
Molecular FormulaC19H17N7O6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC NameN-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(O)C(=NNC(N)=O)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1
InChIInChI=1S/C19H17N7O6/c1-9(27)21-11-4-2-10(3-5-11)17(28)15(24-25-19(20)30)16-18(29)23-14-8-12(26(31)32)6-7-13(14)22-16/h2-8,17,28H,1H3,(H,21,27)(H,23,29)(H3,20,25,30)
InChIKeyAVUGFEUOQPNZOM-UHFFFAOYSA-N
XLogP0.90
TPSA205.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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
[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 136890882
N-[(Z)-[2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
CID 136632870
N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
CID 136890876
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
methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543
N-[4-[(2E)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 135615102
N-[4-[(2Z)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 136632912
[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea
CID 136916584
[(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 N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide (CID 3271748) is N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide is CC(=O)Nc1ccc(C(O)C(=NNC(N)=O)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1.
What is the InChIKey of N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide?
The InChIKey is AVUGFEUOQPNZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O6/c1-9(27)21-11-4-2-10(3-5-11)17(28)15(24-25-19(20)30)16-18(29)23-14-8-12(26(31)32)6-7-13(14)22-16/h2-8,17,28H,1H3,(H,21,27)(H,23,29)(H3,20,25,30).
What are the key properties of N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide?
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide has a molecular weight of 439.39 g/mol, XLogP of 0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 3271748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).