N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C16H12BrFN2O4 — CID 51275432

IUPACN'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(Br)cc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12BrFN2O4/c17-10-2-3-11(12(18)8-10)16(22)20-19-15(21)9-1-4-13-14(7-9)24-6-5-23-13/h1-4,7-8H,5-6H2,(H,19,21)(H,20,22)
InChIKeyLTJHOLWOWOKMMF-UHFFFAOYSA-N
MW395.18 g/mol
LogP2.43
Rot. Bonds2

About N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 51275432) has the molecular formula C16H12BrFN2O4 and a molecular weight of 395.18 g/mol. Its IUPAC name is N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID51275432
Molecular FormulaC16H12BrFN2O4
Molecular Weight395.18 g/mol
Exact Mass394.00
IUPAC NameN'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(Br)cc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12BrFN2O4/c17-10-2-3-11(12(18)8-10)16(22)20-19-15(21)9-1-4-13-14(7-9)24-6-5-23-13/h1-4,7-8H,5-6H2,(H,19,21)(H,20,22)
InChIKeyLTJHOLWOWOKMMF-UHFFFAOYSA-N
XLogP2.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
4-bromo-2-fluoro-N'-(4-methylbenzoyl)benzohydrazide
CID 9086771
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-fluorobenzamide
CID 71941167
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859
N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55929250
N'-(4-bromobenzoyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 1283505
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948
2-(4-bromo-2-fluorophenoxy)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7500205

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 51275432) is N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(NNC(=O)c1ccc(Br)cc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is LTJHOLWOWOKMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O4/c17-10-2-3-11(12(18)8-10)16(22)20-19-15(21)9-1-4-13-14(7-9)24-6-5-23-13/h1-4,7-8H,5-6H2,(H,19,21)(H,20,22).
What are the key properties of N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 395.18 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 51275432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).