(6E)-6-(bromomethylidene)-4-methyloxan-2-one

C7H9BrO2 — CID 10375663

IUPAC(6E)-6-(bromomethylidene)-4-methyloxan-2-one
SMILESCC1CC(=O)O/C(=C/Br)C1
InChIInChI=1S/C7H9BrO2/c1-5-2-6(4-8)10-7(9)3-5/h4-5H,2-3H2,1H3/b6-4+
InChIKeyDHRJVWUMCVREIZ-GQCTYLIASA-N
MW205.05 g/mol
LogP2.20
Rot. Bonds

About (6E)-6-(bromomethylidene)-4-methyloxan-2-one

(6E)-6-(bromomethylidene)-4-methyloxan-2-one (PubChem CID 10375663) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is (6E)-6-(bromomethylidene)-4-methyloxan-2-one.

Molecular Properties

Compound Name(6E)-6-(bromomethylidene)-4-methyloxan-2-one
PubChem CID10375663
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name(6E)-6-(bromomethylidene)-4-methyloxan-2-one
SMILESCC1CC(=O)O/C(=C/Br)C1
InChIInChI=1S/C7H9BrO2/c1-5-2-6(4-8)10-7(9)3-5/h4-5H,2-3H2,1H3/b6-4+
InChIKeyDHRJVWUMCVREIZ-GQCTYLIASA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(bromomethylidene)-4-methyloxan-2-one?
The IUPAC name of (6E)-6-(bromomethylidene)-4-methyloxan-2-one (CID 10375663) is (6E)-6-(bromomethylidene)-4-methyloxan-2-one.
What is the SMILES notation for (6E)-6-(bromomethylidene)-4-methyloxan-2-one?
The canonical SMILES for (6E)-6-(bromomethylidene)-4-methyloxan-2-one is CC1CC(=O)O/C(=C/Br)C1.
What is the InChIKey of (6E)-6-(bromomethylidene)-4-methyloxan-2-one?
The InChIKey is DHRJVWUMCVREIZ-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9BrO2/c1-5-2-6(4-8)10-7(9)3-5/h4-5H,2-3H2,1H3/b6-4+.
What are the key properties of (6E)-6-(bromomethylidene)-4-methyloxan-2-one?
(6E)-6-(bromomethylidene)-4-methyloxan-2-one has a molecular weight of 205.05 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(bromomethylidene)-4-methyloxan-2-one is sourced from PubChem (CID 10375663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).