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

C13H15BrO3 — CID 55048137

IUPAC(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
SMILESCOc1ccc(Br)cc1C(=O)C1CCCCO1
InChIInChI=1S/C13H15BrO3/c1-16-11-6-5-9(14)8-10(11)13(15)12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3
InChIKeyKNTVCXJRXSYEFF-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.21
Rot. Bonds3

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

(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone (PubChem CID 55048137) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
PubChem CID55048137
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
SMILESCOc1ccc(Br)cc1C(=O)C1CCCCO1
InChIInChI=1S/C13H15BrO3/c1-16-11-6-5-9(14)8-10(11)13(15)12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3
InChIKeyKNTVCXJRXSYEFF-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-ethoxyphenyl)-(oxan-2-yl)methanone
CID 62213865
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone
CID 63012190
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
(4-methoxyphenyl)-(oxan-2-yl)methanone
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5-bromo-N-(4-hydroxycyclohexyl)-2-methoxybenzamide
CID 115277460
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
(2,5-dimethoxyphenyl)-(oxiran-2-yl)methanone
CID 116826400
(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110629009
(2,5-dimethylfuran-3-yl)-(oxan-2-yl)methanone
CID 62214951
N-(5-bromo-2-methoxyphenyl)-1,4-dioxane-2-carboxamide
CID 55110367
N-(3-amino-4-methoxyphenyl)oxane-2-carboxamide
CID 62215161

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone?
The IUPAC name of (5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone (CID 55048137) is (5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone is COc1ccc(Br)cc1C(=O)C1CCCCO1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone?
The InChIKey is KNTVCXJRXSYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-11-6-5-9(14)8-10(11)13(15)12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone?
(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone has a molecular weight of 299.16 g/mol, XLogP of 3.21, 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-2-yl)methanone is sourced from PubChem (CID 55048137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).