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

C13H15BrO2 — CID 107138551

IUPAC(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone
SMILESCc1ccc(Br)c(C(=O)C2CCCOC2)c1
InChIInChI=1S/C13H15BrO2/c1-9-4-5-12(14)11(7-9)13(15)10-3-2-6-16-8-10/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyOBNUGZUNHJDERH-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.37
Rot. Bonds2

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

(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone (PubChem CID 107138551) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone
PubChem CID107138551
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone
SMILESCc1ccc(Br)c(C(=O)C2CCCOC2)c1
InChIInChI=1S/C13H15BrO2/c1-9-4-5-12(14)11(7-9)13(15)10-3-2-6-16-8-10/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyOBNUGZUNHJDERH-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone
CID 63012190
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
(5-methylfuran-2-yl)-(oxan-3-yl)methanone
CID 63011733
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
CID 61272983
(4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone
CID 106876876
(1,3-dimethylpyrazol-4-yl)-(oxan-3-yl)methanone
CID 107138570
(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone
CID 107128324
oxan-3-yl(phenyl)methanone
CID 63011351
(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone
CID 107138527
(4-bromonaphthalen-1-yl)-(oxolan-3-yl)methanone
CID 79597549

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone (CID 107138551) is (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone is Cc1ccc(Br)c(C(=O)C2CCCOC2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone?
The InChIKey is OBNUGZUNHJDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-9-4-5-12(14)11(7-9)13(15)10-3-2-6-16-8-10/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone?
(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone has a molecular weight of 283.16 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(oxan-3-yl)methanone is sourced from PubChem (CID 107138551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).