2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol

C13H15BrO3 — CID 117481854

IUPAC2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol
SMILESCC(CO)c1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C13H15BrO3/c1-8(7-15)9-5-11-12(6-10(9)14)17-13(16-11)3-2-4-13/h5-6,8,15H,2-4,7H2,1H3
InChIKeyPZENKIAMBWEOFS-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.20
Rot. Bonds2

About 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol

2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol (PubChem CID 117481854) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol.

Molecular Properties

Compound Name2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol
PubChem CID117481854
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol
SMILESCC(CO)c1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C13H15BrO3/c1-8(7-15)9-5-11-12(6-10(9)14)17-13(16-11)3-2-4-13/h5-6,8,15H,2-4,7H2,1H3
InChIKeyPZENKIAMBWEOFS-UHFFFAOYSA-N
XLogP3.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid
CID 117498101
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone
CID 117454818
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine
CID 117479948
2-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol
CID 117362154
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
CID 84811717
8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321995
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325368
2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol
CID 117294612
4-bromo-2-(1-hydroxypropan-2-yl)-5-propan-2-ylphenol
CID 117435150
2-(5-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117488073
2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanol
CID 117354034

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol?
The IUPAC name of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol (CID 117481854) is 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol.
What is the SMILES notation for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol?
The canonical SMILES for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol is CC(CO)c1cc2c(cc1Br)OC1(CCC1)O2.
What is the InChIKey of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol?
The InChIKey is PZENKIAMBWEOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8(7-15)9-5-11-12(6-10(9)14)17-13(16-11)3-2-4-13/h5-6,8,15H,2-4,7H2,1H3.
What are the key properties of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol?
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol has a molecular weight of 299.16 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propan-1-ol is sourced from PubChem (CID 117481854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).