[3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol

C14H17BrO3 — CID 116875156

IUPAC[3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol
SMILESCc1ccc(Br)cc1C1(C2(CO)COC2)COC1
InChIInChI=1S/C14H17BrO3/c1-10-2-3-11(15)4-12(10)14(8-18-9-14)13(5-16)6-17-7-13/h2-4,16H,5-9H2,1H3
InChIKeyKMHQFBNJUPCUIV-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.03
Rot. Bonds3

About [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol

[3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol (PubChem CID 116875156) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol
PubChem CID116875156
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name[3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol
SMILESCc1ccc(Br)cc1C1(C2(CO)COC2)COC1
InChIInChI=1S/C14H17BrO3/c1-10-2-3-11(15)4-12(10)14(8-18-9-14)13(5-16)6-17-7-13/h2-4,16H,5-9H2,1H3
InChIKeyKMHQFBNJUPCUIV-UHFFFAOYSA-N
XLogP2.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclobutyl]methanol
CID 116875023
[1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874725
3-(5-bromo-2-methylphenyl)oxetan-3-ol
CID 116873033
methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
CID 116875059
[1-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874726
1-[1-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]cyclobutyl]-N-methylmethanamine
CID 116874974
methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate
CID 116873617
[3-[3-(4-propylphenyl)oxetan-3-yl]oxetan-3-yl]methanol
CID 116875139
1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874689
4-(4-bromo-2-methylphenyl)oxan-4-ol
CID 171367092
5-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzamide
CID 113294009
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427

Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol?
The IUPAC name of [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol (CID 116875156) is [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol is Cc1ccc(Br)cc1C1(C2(CO)COC2)COC1.
What is the InChIKey of [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol?
The InChIKey is KMHQFBNJUPCUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-10-2-3-11(15)4-12(10)14(8-18-9-14)13(5-16)6-17-7-13/h2-4,16H,5-9H2,1H3.
What are the key properties of [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol?
[3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol has a molecular weight of 313.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol is sourced from PubChem (CID 116875156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).