5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide

C15H12BrN3O4 — CID 51968516

IUPAC5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1COc2ccccc2O1)c1cncc(Br)c1
InChIInChI=1S/C15H12BrN3O4/c16-10-5-9(6-17-7-10)14(20)18-19-15(21)13-8-22-11-3-1-2-4-12(11)23-13/h1-7,13H,8H2,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyXGHRGJIKDYYQEW-CYBMUJFWSA-N
MW378.18 g/mol
LogP1.45
Rot. Bonds2

About 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide

5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide (PubChem CID 51968516) has the molecular formula C15H12BrN3O4 and a molecular weight of 378.18 g/mol. Its IUPAC name is 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
PubChem CID51968516
Molecular FormulaC15H12BrN3O4
Molecular Weight378.18 g/mol
Exact Mass377.00
IUPAC Name5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1COc2ccccc2O1)c1cncc(Br)c1
InChIInChI=1S/C15H12BrN3O4/c16-10-5-9(6-17-7-10)14(20)18-19-15(21)13-8-22-11-3-1-2-4-12(11)23-13/h1-7,13H,8H2,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyXGHRGJIKDYYQEW-CYBMUJFWSA-N
XLogP1.45
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-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-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
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
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
(3S)-N'-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2488522
N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24980654
(3R)-N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 29446706

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide?
The IUPAC name of 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide (CID 51968516) is 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide is O=C(NNC(=O)[C@H]1COc2ccccc2O1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide?
The InChIKey is XGHRGJIKDYYQEW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H12BrN3O4/c16-10-5-9(6-17-7-10)14(20)18-19-15(21)13-8-22-11-3-1-2-4-12(11)23-13/h1-7,13H,8H2,(H,18,20)(H,19,21)/t13-/m1/s1.
What are the key properties of 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide?
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide has a molecular weight of 378.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide is sourced from PubChem (CID 51968516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).