3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one

C10H14BrNO2 — CID 10682735

IUPAC3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one
SMILESC=CCC[C@@H](CCBr)n1ccoc1=O
InChIInChI=1S/C10H14BrNO2/c1-2-3-4-9(5-6-11)12-7-8-14-10(12)13/h2,7-9H,1,3-6H2/t9-/m0/s1
InChIKeyXYGWBGFMBSFATF-VIFPVBQESA-N
MW260.13 g/mol
LogP2.73
Rot. Bonds6

About 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one

3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one (PubChem CID 10682735) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one
PubChem CID10682735
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one
SMILESC=CCC[C@@H](CCBr)n1ccoc1=O
InChIInChI=1S/C10H14BrNO2/c1-2-3-4-9(5-6-11)12-7-8-14-10(12)13/h2,7-9H,1,3-6H2/t9-/m0/s1
InChIKeyXYGWBGFMBSFATF-VIFPVBQESA-N
XLogP2.73
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one?
The IUPAC name of 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one (CID 10682735) is 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one.
What is the SMILES notation for 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one?
The canonical SMILES for 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one is C=CCC[C@@H](CCBr)n1ccoc1=O.
What is the InChIKey of 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one?
The InChIKey is XYGWBGFMBSFATF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-2-3-4-9(5-6-11)12-7-8-14-10(12)13/h2,7-9H,1,3-6H2/t9-/m0/s1.
What are the key properties of 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one?
3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one has a molecular weight of 260.13 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-bromohept-6-en-3-yl]-1,3-oxazol-2-one is sourced from PubChem (CID 10682735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).