3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide

C12H16N2O3 — CID 100604062

IUPAC3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
SMILESCC1(C)COc2ccc(C(=O)NN)cc2OC1
InChIInChI=1S/C12H16N2O3/c1-12(2)6-16-9-4-3-8(11(15)14-13)5-10(9)17-7-12/h3-5H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyQADAQPLNJVPEEC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.09
Rot. Bonds1

About 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide

3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide (PubChem CID 100604062) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
PubChem CID100604062
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
SMILESCC1(C)COc2ccc(C(=O)NN)cc2OC1
InChIInChI=1S/C12H16N2O3/c1-12(2)6-16-9-4-3-8(11(15)14-13)5-10(9)17-7-12/h3-5H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyQADAQPLNJVPEEC-UHFFFAOYSA-N
XLogP1.09
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117376239
4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
CID 18989988
N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100602846
N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603915
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159
N-[[(3S)-3-methyloxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95625325
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
CID 117442503
2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
CID 117370349
CID 90408585
CID 90408585
ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
CID 117442174

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide?
The IUPAC name of 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide (CID 100604062) is 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide.
What is the SMILES notation for 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide?
The canonical SMILES for 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide is CC1(C)COc2ccc(C(=O)NN)cc2OC1.
What is the InChIKey of 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide?
The InChIKey is QADAQPLNJVPEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2)6-16-9-4-3-8(11(15)14-13)5-10(9)17-7-12/h3-5H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide?
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide has a molecular weight of 236.27 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide is sourced from PubChem (CID 100604062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).