4-(1-bromopropyl)oxetan-2-one

C6H9BrO2 — CID 14765475

IUPAC4-(1-bromopropyl)oxetan-2-one
SMILESCCC(Br)C1CC(=O)O1
InChIInChI=1S/C6H9BrO2/c1-2-4(7)5-3-6(8)9-5/h4-5H,2-3H2,1H3
InChIKeyDWRLSZZRLOIASD-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.48
Rot. Bonds2

About 4-(1-bromopropyl)oxetan-2-one

4-(1-bromopropyl)oxetan-2-one (PubChem CID 14765475) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is 4-(1-bromopropyl)oxetan-2-one.

Molecular Properties

Compound Name4-(1-bromopropyl)oxetan-2-one
PubChem CID14765475
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name4-(1-bromopropyl)oxetan-2-one
SMILESCCC(Br)C1CC(=O)O1
InChIInChI=1S/C6H9BrO2/c1-2-4(7)5-3-6(8)9-5/h4-5H,2-3H2,1H3
InChIKeyDWRLSZZRLOIASD-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one
CID 134965228
(4S)-4-propan-2-yloxetan-2-one
CID 11126218
(2R)-2-[(1R)-1-bromopropyl]oxirane
CID 86648813
(4R)-4-ethyloxetan-2-one
CID 14325240
4,8-diethyl-1,5-dioxocane-2,6-dione
CID 171057524
(3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one
CID 56961172
6-(dimethoxymethyl)-4-hydroxyoxan-2-one
CID 22909990
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
3-(1-silylpropyl)oxolane-2,5-dione
CID 173422066
5-ethyl-4-(iodomethyl)oxolan-2-one
CID 102016789
(5R)-5-[(1S)-2-bromo-1-hydroxyethyl]oxolan-2-one
CID 11735937

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropyl)oxetan-2-one?
The IUPAC name of 4-(1-bromopropyl)oxetan-2-one (CID 14765475) is 4-(1-bromopropyl)oxetan-2-one.
What is the SMILES notation for 4-(1-bromopropyl)oxetan-2-one?
The canonical SMILES for 4-(1-bromopropyl)oxetan-2-one is CCC(Br)C1CC(=O)O1.
What is the InChIKey of 4-(1-bromopropyl)oxetan-2-one?
The InChIKey is DWRLSZZRLOIASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-2-4(7)5-3-6(8)9-5/h4-5H,2-3H2,1H3.
What are the key properties of 4-(1-bromopropyl)oxetan-2-one?
4-(1-bromopropyl)oxetan-2-one has a molecular weight of 193.04 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)oxetan-2-one is sourced from PubChem (CID 14765475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).