(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol

C14H17BrO3 — CID 63896143

IUPAC(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
SMILESOC(c1cc(Br)c2c(c1)OCO2)C1CCCCC1
InChIInChI=1S/C14H17BrO3/c15-11-6-10(7-12-14(11)18-8-17-12)13(16)9-4-2-1-3-5-9/h6-7,9,13,16H,1-5,8H2
InChIKeyDVCNFTYHURJILK-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.79
Rot. Bonds2

About (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol

(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol (PubChem CID 63896143) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol.

Molecular Properties

Compound Name(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
PubChem CID63896143
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
SMILESOC(c1cc(Br)c2c(c1)OCO2)C1CCCCC1
InChIInChI=1S/C14H17BrO3/c15-11-6-10(7-12-14(11)18-8-17-12)13(16)9-4-2-1-3-5-9/h6-7,9,13,16H,1-5,8H2
InChIKeyDVCNFTYHURJILK-UHFFFAOYSA-N
XLogP3.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-bromo-1,3-benzodioxol-5-yl)-(4-methylcyclohexyl)methanol
CID 64749374
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol
CID 79126179
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
CID 104809376
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
CID 63895393

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol?
The IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol (CID 63896143) is (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol.
What is the SMILES notation for (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol?
The canonical SMILES for (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol is OC(c1cc(Br)c2c(c1)OCO2)C1CCCCC1.
What is the InChIKey of (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol?
The InChIKey is DVCNFTYHURJILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-11-6-10(7-12-14(11)18-8-17-12)13(16)9-4-2-1-3-5-9/h6-7,9,13,16H,1-5,8H2.
What are the key properties of (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol?
(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol has a molecular weight of 313.19 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol is sourced from PubChem (CID 63896143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).