2-bromocyclobut-2-en-1-one

C4H3BrO — CID 71545776

IUPAC2-bromocyclobut-2-en-1-one
SMILESO=C1CC=C1Br
InChIInChI=1S/C4H3BrO/c5-3-1-2-4(3)6/h1H,2H2
InChIKeyVKXSFRBDTBLHSD-UHFFFAOYSA-N
MW146.97 g/mol
LogP1.24
Rot. Bonds

About 2-bromocyclobut-2-en-1-one

2-bromocyclobut-2-en-1-one (PubChem CID 71545776) has the molecular formula C4H3BrO and a molecular weight of 146.97 g/mol. Its IUPAC name is 2-bromocyclobut-2-en-1-one.

Molecular Properties

Compound Name2-bromocyclobut-2-en-1-one
PubChem CID71545776
Molecular FormulaC4H3BrO
Molecular Weight146.97 g/mol
Exact Mass145.94
IUPAC Name2-bromocyclobut-2-en-1-one
SMILESO=C1CC=C1Br
InChIInChI=1S/C4H3BrO/c5-3-1-2-4(3)6/h1H,2H2
InChIKeyVKXSFRBDTBLHSD-UHFFFAOYSA-N
XLogP1.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.97
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromocyclobut-2-en-1-one?
The IUPAC name of 2-bromocyclobut-2-en-1-one (CID 71545776) is 2-bromocyclobut-2-en-1-one.
What is the SMILES notation for 2-bromocyclobut-2-en-1-one?
The canonical SMILES for 2-bromocyclobut-2-en-1-one is O=C1CC=C1Br.
What is the InChIKey of 2-bromocyclobut-2-en-1-one?
The InChIKey is VKXSFRBDTBLHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrO/c5-3-1-2-4(3)6/h1H,2H2.
What are the key properties of 2-bromocyclobut-2-en-1-one?
2-bromocyclobut-2-en-1-one has a molecular weight of 146.97 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromocyclobut-2-en-1-one is sourced from PubChem (CID 71545776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).