[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol

C13H16O3 — CID 116963432

IUPAC[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol
SMILESOCC1(c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C13H16O3/c14-9-13(4-5-13)10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,8,14H,1,4-7,9H2
InChIKeyQACRRVXNPRNSAL-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.87
Rot. Bonds2

About [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol

[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol (PubChem CID 116963432) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol
PubChem CID116963432
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol
SMILESOCC1(c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C13H16O3/c14-9-13(4-5-13)10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,8,14H,1,4-7,9H2
InChIKeyQACRRVXNPRNSAL-UHFFFAOYSA-N
XLogP1.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]methanol
CID 105426415
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methanol
CID 116842464
[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]methanol
CID 116989014
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-ol
CID 55213394
[1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]methanol
CID 116963428
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
CID 103982844
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanol
CID 83690712
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopropanamine
CID 62594065
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclopropane-1-carbohydrazide
CID 116846036
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
CID 62596277
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
CID 62596832

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol?
The IUPAC name of [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol (CID 116963432) is [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol.
What is the SMILES notation for [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol?
The canonical SMILES for [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol is OCC1(c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol?
The InChIKey is QACRRVXNPRNSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-9-13(4-5-13)10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,8,14H,1,4-7,9H2.
What are the key properties of [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol?
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol has a molecular weight of 220.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol is sourced from PubChem (CID 116963432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).