5-bromooxepan-4-one

C6H9BrO2 — CID 163595187

IUPAC5-bromooxepan-4-one
SMILESO=C1CCOCCC1Br
InChIInChI=1S/C6H9BrO2/c7-5-1-3-9-4-2-6(5)8/h5H,1-4H2
InChIKeyGSVGTEORFZQAHO-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.13
Rot. Bonds

About 5-bromooxepan-4-one

5-bromooxepan-4-one (PubChem CID 163595187) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is 5-bromooxepan-4-one.

Molecular Properties

Compound Name5-bromooxepan-4-one
PubChem CID163595187
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name5-bromooxepan-4-one
SMILESO=C1CCOCCC1Br
InChIInChI=1S/C6H9BrO2/c7-5-1-3-9-4-2-6(5)8/h5H,1-4H2
InChIKeyGSVGTEORFZQAHO-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.13
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

3-bromooxan-4-one
CID 22224541
2-bromocycloheptan-1-one
CID 544279
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CID 63788054
3-isocyanooxan-4-one
CID 155643097
3-sulfanyloxan-4-one
CID 57433279
4-amino-2-bromocyclohexan-1-one
CID 25005734
3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one
CID 63788760
4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one
CID 62385899
1-(oxan-4-yl)piperidin-4-one
CID 43610249
3-methyl-1,4-oxazepan-5-one
CID 55298771
5-bromo-7-methylazepan-4-one
CID 86686063
3-bromopiperidin-4-one;hydrobromide
CID 14196968

Frequently Asked Questions

What is the IUPAC name of 5-bromooxepan-4-one?
The IUPAC name of 5-bromooxepan-4-one (CID 163595187) is 5-bromooxepan-4-one.
What is the SMILES notation for 5-bromooxepan-4-one?
The canonical SMILES for 5-bromooxepan-4-one is O=C1CCOCCC1Br.
What is the InChIKey of 5-bromooxepan-4-one?
The InChIKey is GSVGTEORFZQAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c7-5-1-3-9-4-2-6(5)8/h5H,1-4H2.
What are the key properties of 5-bromooxepan-4-one?
5-bromooxepan-4-one has a molecular weight of 193.04 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromooxepan-4-one is sourced from PubChem (CID 163595187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).