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

C18H15BrN2O4 — CID 90675567

IUPACN'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1ccccc1Br)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15BrN2O4/c19-14-4-2-1-3-12(14)6-8-17(22)20-21-18(23)13-5-7-15-16(11-13)25-10-9-24-15/h1-8,11H,9-10H2,(H,20,22)(H,21,23)/b8-6+
InChIKeyWFRIZSONSNLVDC-SOFGYWHQSA-N
MW403.23 g/mol
LogP2.69
Rot. Bonds3

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

N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 90675567) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID90675567
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC NameN'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1ccccc1Br)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15BrN2O4/c19-14-4-2-1-3-12(14)6-8-17(22)20-21-18(23)13-5-7-15-16(11-13)25-10-9-24-15/h1-8,11H,9-10H2,(H,20,22)(H,21,23)/b8-6+
InChIKeyWFRIZSONSNLVDC-SOFGYWHQSA-N
XLogP2.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
(Z)-N'-((3E,5E)-6-phenylhexa-3,5-dien-2-ylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5920278
N'-(1-methyl-3-phenyl-2-propenylidene)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9725757
2-bromo-N'-(3-methoxybenzoyl)benzohydrazide
CID 795259
N''-p-toluoyl-2,3-dihydro-1,4-benzodioxin-6-carbohydrazide
CID 2114814
N'-[(5-bromo-2-furyl)methylene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9564880
4-bromo-N-[3-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 24409714
PLK1 inhibitor 7k
CID 90643719
N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 90643721
N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 90643723
(e)-N'-cinnamoyl-2,3-dihydrobenzo[b][1,4]di-oxine-6-carbohydrazide
CID 90643725
N-(2-bromobenzyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2971401

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 90675567) is N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(/C=C/c1ccccc1Br)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is WFRIZSONSNLVDC-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-14-4-2-1-3-12(14)6-8-17(22)20-21-18(23)13-5-7-15-16(11-13)25-10-9-24-15/h1-8,11H,9-10H2,(H,20,22)(H,21,23)/b8-6+.
What are the key properties of N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 403.23 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(2-bromophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 90675567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).