2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide

C12H16N2O3 — CID 116843838

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
SMILESCC(C(=O)NN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H16N2O3/c1-8(12(15)14-13)9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7-8H,2,5-6,13H2,1H3,(H,14,15)
InChIKeyLLFCRDATKKAOCU-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.94
Rot. Bonds2

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide (PubChem CID 116843838) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
PubChem CID116843838
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
SMILESCC(C(=O)NN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H16N2O3/c1-8(12(15)14-13)9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7-8H,2,5-6,13H2,1H3,(H,14,15)
InChIKeyLLFCRDATKKAOCU-UHFFFAOYSA-N
XLogP0.94
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.94
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

ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide
CID 95778446
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
CID 66097078
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
CID 86892024
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 61025034
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
CID 86885856
N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25222516
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide (CID 116843838) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide is CC(C(=O)NN)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide?
The InChIKey is LLFCRDATKKAOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(12(15)14-13)9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7-8H,2,5-6,13H2,1H3,(H,14,15).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide has a molecular weight of 236.27 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide is sourced from PubChem (CID 116843838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).