[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H15BrN2O6 — CID 4876367

IUPAC[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O6/c19-12-7-5-11(6-8-12)17(23)21-20-16(22)10-26-18(24)15-9-25-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)
InChIKeyXWIXHWRNXFRTDQ-UHFFFAOYSA-N
MW435.23 g/mol
LogP1.59
Rot. Bonds4

About [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4876367) has the molecular formula C18H15BrN2O6 and a molecular weight of 435.23 g/mol. Its IUPAC name is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4876367
Molecular FormulaC18H15BrN2O6
Molecular Weight435.23 g/mol
Exact Mass434.01
IUPAC Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O6/c19-12-7-5-11(6-8-12)17(23)21-20-16(22)10-26-18(24)15-9-25-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)
InChIKeyXWIXHWRNXFRTDQ-UHFFFAOYSA-N
XLogP1.59
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861641
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(cyclopropylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918950
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4676476
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2431152
[2-(2-acetylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614598

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4876367) is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)C1COc2ccccc2O1)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is XWIXHWRNXFRTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O6/c19-12-7-5-11(6-8-12)17(23)21-20-16(22)10-26-18(24)15-9-25-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23).
What are the key properties of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 435.23 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4876367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).