N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C18H15N3O6 — CID 90643724

IUPACN'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O6/c22-17(8-3-12-1-5-14(6-2-12)21(24)25)19-20-18(23)13-4-7-15-16(11-13)27-10-9-26-15/h1-8,11H,9-10H2,(H,19,22)(H,20,23)/b8-3+
InChIKeyMJJUKTUICBQNBI-FPYGCLRLSA-N
MW369.33 g/mol
LogP1.84
Rot. Bonds4

About N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 90643724) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID90643724
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC NameN'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O6/c22-17(8-3-12-1-5-14(6-2-12)21(24)25)19-20-18(23)13-4-7-15-16(11-13)27-10-9-26-15/h1-8,11H,9-10H2,(H,19,22)(H,20,23)/b8-3+
InChIKeyMJJUKTUICBQNBI-FPYGCLRLSA-N
XLogP1.84
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 840764
(Z)-N'-(1-(4-nitrophenyl)ethylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5400900
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 880716
4,4'-({3-ethoxy-4-[(4-nitrobenzyl)oxy]phenyl}methylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2912530
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5341256
3-Methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 2063446
3-methoxy-N'-[(4-nitrophenyl)acetyl]benzohydrazide
CID 795417
3,4-dimethoxy-N'-phenylbenzohydrazide
CID 795526
4-methoxy-N'-[(4-nitrophenyl)acetyl]benzohydrazide
CID 795623
N''-p-toluoyl-2,3-dihydro-1,4-benzodioxin-6-carbohydrazide
CID 2114814
N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2275766

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 90643724) is N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is MJJUKTUICBQNBI-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-17(8-3-12-1-5-14(6-2-12)21(24)25)19-20-18(23)13-4-7-15-16(11-13)27-10-9-26-15/h1-8,11H,9-10H2,(H,19,22)(H,20,23)/b8-3+.
What are the key properties of N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 369.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 90643724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).