N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C16H13BrN2O4 — CID 55332469

IUPACN'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cccc(Br)c1
InChIInChI=1S/C16H13BrN2O4/c17-11-5-3-4-10(8-11)15(20)18-19-16(21)14-9-22-12-6-1-2-7-13(12)23-14/h1-8,14H,9H2,(H,18,20)(H,19,21)
InChIKeyYXINNDVUZYCFEE-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.05
Rot. Bonds2

About N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 55332469) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID55332469
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC NameN'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cccc(Br)c1
InChIInChI=1S/C16H13BrN2O4/c17-11-5-3-4-10(8-11)15(20)18-19-16(21)14-9-22-12-6-1-2-7-13(12)23-14/h1-8,14H,9H2,(H,18,20)(H,19,21)
InChIKeyYXINNDVUZYCFEE-UHFFFAOYSA-N
XLogP2.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 42885295
N'-(5-bromo-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55648410
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24980654
3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 43002166
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 55332469) is N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)c1cccc(Br)c1.
What is the InChIKey of N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is YXINNDVUZYCFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c17-11-5-3-4-10(8-11)15(20)18-19-16(21)14-9-22-12-6-1-2-7-13(12)23-14/h1-8,14H,9H2,(H,18,20)(H,19,21).
What are the key properties of N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 377.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 55332469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).