(3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one

C9H11BrO3 — CID 177410080

IUPAC(3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one
SMILESO=C1OCC/C1=C1\CCC(CBr)O1
InChIInChI=1S/C9H11BrO3/c10-5-6-1-2-8(13-6)7-3-4-12-9(7)11/h6H,1-5H2/b8-7-
InChIKeyDXIOEJIYFRAMHV-FPLPWBNLSA-N
MW247.09 g/mol
LogP1.76
Rot. Bonds1

About (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one

(3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one (PubChem CID 177410080) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one
PubChem CID177410080
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name(3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one
SMILESO=C1OCC/C1=C1\CCC(CBr)O1
InChIInChI=1S/C9H11BrO3/c10-5-6-1-2-8(13-6)7-3-4-12-9(7)11/h6H,1-5H2/b8-7-
InChIKeyDXIOEJIYFRAMHV-FPLPWBNLSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2(3H)-Furanone, 3-(dihydro-2(3H)-furanylidene)dihydro-
CID 5369034
ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
CID 11673365
(3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one
CID 11702344
(3E)-3-(3-bromooxolan-2-ylidene)oxolan-2-one
CID 11708460
(3Z)-3-(oxolan-2-ylidene)oxolan-2-one
CID 5383499
3-(Oxolan-2-ylidene)oxolan-2-one
CID 298789
(3E)-3-[(4R,5S)-4,5-dimethyloxolan-2-ylidene]oxolan-2-one
CID 11412743
(3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one
CID 14791702
(3Z)-3-[(5R)-5-ethenyloxolan-2-ylidene]oxolan-2-one
CID 177467595
(3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one
CID 101028557
ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate
CID 101170368
(3E)-3-(1-methoxyethylidene)-5-methyloxolan-2-one
CID 102158780

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one?
The IUPAC name of (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one (CID 177410080) is (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one?
The canonical SMILES for (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one is O=C1OCC/C1=C1\CCC(CBr)O1.
What is the InChIKey of (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one?
The InChIKey is DXIOEJIYFRAMHV-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H11BrO3/c10-5-6-1-2-8(13-6)7-3-4-12-9(7)11/h6H,1-5H2/b8-7-.
What are the key properties of (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one?
(3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one has a molecular weight of 247.09 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one is sourced from PubChem (CID 177410080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).