N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H13ClN2O5 — CID 60616088

IUPACN'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H13ClN2O5/c19-11-5-6-12-10(7-11)8-15(25-12)17(22)20-21-18(23)16-9-24-13-3-1-2-4-14(13)26-16/h1-8,16H,9H2,(H,20,22)(H,21,23)
InChIKeyXWLBIRUFYPHXFM-UHFFFAOYSA-N
MW372.76 g/mol
LogP2.69
Rot. Bonds2

About N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 60616088) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID60616088
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC NameN'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H13ClN2O5/c19-11-5-6-12-10(7-11)8-15(25-12)17(22)20-21-18(23)16-9-24-13-3-1-2-4-14(13)26-16/h1-8,16H,9H2,(H,20,22)(H,21,23)
InChIKeyXWLBIRUFYPHXFM-UHFFFAOYSA-N
XLogP2.69
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-methyl-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60550613
N'-(5-bromo-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55648410
5-chloro-N'-(cyclohexanecarbonyl)-1-benzofuran-2-carbohydrazide
CID 9327354
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
N'-(2-bromobenzoyl)-5-chloro-1-benzofuran-2-carbohydrazide
CID 9037806
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7729139

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 60616088) is N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is XWLBIRUFYPHXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c19-11-5-6-12-10(7-11)8-15(25-12)17(22)20-21-18(23)16-9-24-13-3-1-2-4-14(13)26-16/h1-8,16H,9H2,(H,20,22)(H,21,23).
What are the key properties of N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 372.76 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 60616088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).