3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one

C9H10BrNO2 — CID 88800322

IUPAC3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one
SMILESC=CCc1oc(=O)n(Br)c1CC=C
InChIInChI=1S/C9H10BrNO2/c1-3-5-7-8(6-4-2)13-9(12)11(7)10/h3-4H,1-2,5-6H2
InChIKeyMVFLYEWADDMRAW-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.06
Rot. Bonds4

About 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one

3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one (PubChem CID 88800322) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one
PubChem CID88800322
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one
SMILESC=CCc1oc(=O)n(Br)c1CC=C
InChIInChI=1S/C9H10BrNO2/c1-3-5-7-8(6-4-2)13-9(12)11(7)10/h3-4H,1-2,5-6H2
InChIKeyMVFLYEWADDMRAW-UHFFFAOYSA-N
XLogP2.06
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one?
The IUPAC name of 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one (CID 88800322) is 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one.
What is the SMILES notation for 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one?
The canonical SMILES for 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one is C=CCc1oc(=O)n(Br)c1CC=C.
What is the InChIKey of 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one?
The InChIKey is MVFLYEWADDMRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-3-5-7-8(6-4-2)13-9(12)11(7)10/h3-4H,1-2,5-6H2.
What are the key properties of 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one?
3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one has a molecular weight of 244.09 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-bis(prop-2-enyl)-1,3-oxazol-2-one is sourced from PubChem (CID 88800322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).