(3-bromooxan-3-yl)-(4-bromophenyl)methanone

C12H12Br2O2 — CID 114908215

IUPAC(3-bromooxan-3-yl)-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)C1(Br)CCCOC1
InChIInChI=1S/C12H12Br2O2/c13-10-4-2-9(3-5-10)11(15)12(14)6-1-7-16-8-12/h2-5H,1,6-8H2
InChIKeyOPIGFEDLWQVJTP-UHFFFAOYSA-N
MW348.03 g/mol
LogP3.58
Rot. Bonds2

About (3-bromooxan-3-yl)-(4-bromophenyl)methanone

(3-bromooxan-3-yl)-(4-bromophenyl)methanone (PubChem CID 114908215) has the molecular formula C12H12Br2O2 and a molecular weight of 348.03 g/mol. Its IUPAC name is (3-bromooxan-3-yl)-(4-bromophenyl)methanone.

Molecular Properties

Compound Name(3-bromooxan-3-yl)-(4-bromophenyl)methanone
PubChem CID114908215
Molecular FormulaC12H12Br2O2
Molecular Weight348.03 g/mol
Exact Mass345.92
IUPAC Name(3-bromooxan-3-yl)-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)C1(Br)CCCOC1
InChIInChI=1S/C12H12Br2O2/c13-10-4-2-9(3-5-10)11(15)12(14)6-1-7-16-8-12/h2-5H,1,6-8H2
InChIKeyOPIGFEDLWQVJTP-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bicyclo[2.2.2]octanyl-(4-bromophenyl)methanone
CID 177169156
(4-methoxyphenyl)-(3-morpholin-4-yloxan-3-yl)methanone
CID 19866792
(3R)-3-(4-bromophenyl)oxane-3-carbonitrile
CID 125449886
[3-(4-bromophenyl)oxan-3-yl]methanamine
CID 83826005
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104
(3-aminooxolan-3-yl)-(4-phenylphenyl)methanone
CID 116579512
[5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone
CID 164670404
[3-(4-bromophenyl)oxolan-3-yl]carbamic acid
CID 130407616
N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide
CID 145089084
1-bromo-N-(5-bromo-2-hydroxyphenyl)cyclobutane-1-carboxamide
CID 169189607
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide
CID 114113463

Frequently Asked Questions

What is the IUPAC name of (3-bromooxan-3-yl)-(4-bromophenyl)methanone?
The IUPAC name of (3-bromooxan-3-yl)-(4-bromophenyl)methanone (CID 114908215) is (3-bromooxan-3-yl)-(4-bromophenyl)methanone.
What is the SMILES notation for (3-bromooxan-3-yl)-(4-bromophenyl)methanone?
The canonical SMILES for (3-bromooxan-3-yl)-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)C1(Br)CCCOC1.
What is the InChIKey of (3-bromooxan-3-yl)-(4-bromophenyl)methanone?
The InChIKey is OPIGFEDLWQVJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O2/c13-10-4-2-9(3-5-10)11(15)12(14)6-1-7-16-8-12/h2-5H,1,6-8H2.
What are the key properties of (3-bromooxan-3-yl)-(4-bromophenyl)methanone?
(3-bromooxan-3-yl)-(4-bromophenyl)methanone has a molecular weight of 348.03 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromooxan-3-yl)-(4-bromophenyl)methanone is sourced from PubChem (CID 114908215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).