(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one

C7H8Br2O2 — CID 10423977

IUPAC(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
SMILESC/C(Br)=C1\C(=O)OCC1CBr
InChIInChI=1S/C7H8Br2O2/c1-4(9)6-5(2-8)3-11-7(6)10/h5H,2-3H2,1H3/b6-4+
InChIKeyUAEFTTKCDUDDQK-GQCTYLIASA-N
MW283.95 g/mol
LogP2.22
Rot. Bonds1

About (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one

(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one (PubChem CID 10423977) has the molecular formula C7H8Br2O2 and a molecular weight of 283.95 g/mol. Its IUPAC name is (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
PubChem CID10423977
Molecular FormulaC7H8Br2O2
Molecular Weight283.95 g/mol
Exact Mass281.89
IUPAC Name(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
SMILESC/C(Br)=C1\C(=O)OCC1CBr
InChIInChI=1S/C7H8Br2O2/c1-4(9)6-5(2-8)3-11-7(6)10/h5H,2-3H2,1H3/b6-4+
InChIKeyUAEFTTKCDUDDQK-GQCTYLIASA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.95
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one
CID 10385208
(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one
CID 10406689
(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 10471598
4-(Bromomethyl)-3-ethylfuran-2(5H)-one
CID 45094783
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-methyloxolan-2-one
CID 9994812
(3E)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 9996455
(3Z)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10016705
(3Z)-3-(1-bromobutylidene)-4-(bromomethyl)oxolan-2-one
CID 10335660
(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one
CID 10449891
3-(Bromomethyl)-4-propan-2-ylfuran-2,5-dione
CID 11172334
2H-Pyran-2-one, 4-bromo-3-ethyl-5,6-dihydro-
CID 11816565

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one?
The IUPAC name of (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one (CID 10423977) is (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one.
What is the SMILES notation for (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one?
The canonical SMILES for (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one is C/C(Br)=C1\C(=O)OCC1CBr.
What is the InChIKey of (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one?
The InChIKey is UAEFTTKCDUDDQK-GQCTYLIASA-N. The full InChI is InChI=1S/C7H8Br2O2/c1-4(9)6-5(2-8)3-11-7(6)10/h5H,2-3H2,1H3/b6-4+.
What are the key properties of (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one?
(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one has a molecular weight of 283.95 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one is sourced from PubChem (CID 10423977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).