N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H18N4O6 — CID 46496023

IUPACN-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O6/c1-12(13-6-8-14(9-7-13)23(26)27)21-22-18(24)10-20-19(25)17-11-28-15-4-2-3-5-16(15)29-17/h2-9,17H,10-11H2,1H3,(H,20,25)(H,22,24)/b21-12-
InChIKeyRRFMNHDDPCWBOG-MTJSOVHGSA-N
MW398.38 g/mol
LogP1.39
Rot. Bonds6

About N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 46496023) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID46496023
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC NameN-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O6/c1-12(13-6-8-14(9-7-13)23(26)27)21-22-18(24)10-20-19(25)17-11-28-15-4-2-3-5-16(15)29-17/h2-9,17H,10-11H2,1H3,(H,20,25)(H,22,24)/b21-12-
InChIKeyRRFMNHDDPCWBOG-MTJSOVHGSA-N
XLogP1.39
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
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

N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9679361
N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5338204
N'-[3-(4-nitrophenyl)-2-propen-1-ylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 9585286
(Z)-N-(2-(2-(4-methoxy-3-nitrobenzylidene)hydrazinyl)-2-oxoethyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide
CID 5936390
N-({N'-[(E)-(4-Nitrophenyl)methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 11836455
2-(3-Methylphenoxy)-N-({N'-[(E)-(4-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)acetamide
CID 46495042
N-[2-(2-{3-nitrobenzylidene}hydrazino)-2-oxoethyl]-2-(2-methylphenoxy)acetamide
CID 6875324
N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 9913120
N-({N'-[(E)-(2-Nitrophenyl)methylidene]hydrazinecarbonyl}methyl)-2-phenoxyacetamide
CID 9657903
(3S)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237283
(3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237284
(3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237294

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 46496023) is N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RRFMNHDDPCWBOG-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-12(13-6-8-14(9-7-13)23(26)27)21-22-18(24)10-20-19(25)17-11-28-15-4-2-3-5-16(15)29-17/h2-9,17H,10-11H2,1H3,(H,20,25)(H,22,24)/b21-12-.
What are the key properties of N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 46496023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).