(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone

C13H15BrO3 — CID 63012190

IUPAC(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone
SMILESCOc1ccc(Br)cc1C(=O)C1CCCOC1
InChIInChI=1S/C13H15BrO3/c1-16-12-5-4-10(14)7-11(12)13(15)9-3-2-6-17-8-9/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyQPBTXWFNSBVSRQ-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.07
Rot. Bonds3

About (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone

(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone (PubChem CID 63012190) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone
PubChem CID63012190
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone
SMILESCOc1ccc(Br)cc1C(=O)C1CCCOC1
InChIInChI=1S/C13H15BrO3/c1-16-12-5-4-10(14)7-11(12)13(15)9-3-2-6-17-8-9/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyQPBTXWFNSBVSRQ-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
CID 55048137
(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone
CID 107138551
(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid
CID 82308883
(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone
CID 107135869
N-(5-bromo-2-methoxyphenyl)oxolane-3-carboxamide
CID 47494478
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
cyclobutyl-(5-iodo-2-methoxyphenyl)methanone
CID 43161686
(5-chloro-2-methoxyphenyl)-cycloheptylmethanone
CID 65399771
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
(5-bromo-2-ethoxyphenyl)-cyclopropylmethanone
CID 43311304

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone?
The IUPAC name of (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone (CID 63012190) is (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone is COc1ccc(Br)cc1C(=O)C1CCCOC1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone?
The InChIKey is QPBTXWFNSBVSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-12-5-4-10(14)7-11(12)13(15)9-3-2-6-17-8-9/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone?
(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone has a molecular weight of 299.16 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone is sourced from PubChem (CID 63012190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).