3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione

C8H9BrO3 — CID 11172334

IUPAC3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione
SMILESCC(C)C1=C(CBr)C(=O)OC1=O
InChIInChI=1S/C8H9BrO3/c1-4(2)6-5(3-9)7(10)12-8(6)11/h4H,3H2,1-2H3
InChIKeyVPHHLCIKXVYRQP-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.42
Rot. Bonds2

About 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione

3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione (PubChem CID 11172334) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione.

Molecular Properties

Compound Name3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione
PubChem CID11172334
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione
SMILESCC(C)C1=C(CBr)C(=O)OC1=O
InChIInChI=1S/C8H9BrO3/c1-4(2)6-5(3-9)7(10)12-8(6)11/h4H,3H2,1-2H3
InChIKeyVPHHLCIKXVYRQP-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-Diethyl-2,5-furandione
CID 10464527
(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10423977
3-methyl-4-propan-2-yl-2H-furan-5-one
CID 13428040
2-bromo-3-ethyl-4-methyl-2H-furan-5-one
CID 21545299
3,4-Diisopropylfuran-2,5-dione
CID 23533967
4-(Bromomethyl)-3-ethylfuran-2(5H)-one
CID 45094783
2-Isopropyl-3-methylmaleic anhydride
CID 53784241
3-Ethyl-4-propan-2-ylfuran-2,5-dione
CID 59706534
3-ethyl-4-propan-2-yl-2H-furan-5-one
CID 148556247
dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate
CID 174684874
Ethane;3-ethyl-4-methylfuran-2,5-dione
CID 177345149
(3Z)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10016705

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione?
The IUPAC name of 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione (CID 11172334) is 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione.
What is the SMILES notation for 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione?
The canonical SMILES for 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione is CC(C)C1=C(CBr)C(=O)OC1=O.
What is the InChIKey of 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione?
The InChIKey is VPHHLCIKXVYRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-4(2)6-5(3-9)7(10)12-8(6)11/h4H,3H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione?
3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione has a molecular weight of 233.06 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-propan-2-ylfuran-2,5-dione is sourced from PubChem (CID 11172334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).