2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal

C14H15BrO3 — CID 79334397

IUPAC2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
SMILESCC(C)C(C=O)=Cc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H15BrO3/c1-9(2)11(8-16)5-10-6-12(15)14-13(7-10)17-3-4-18-14/h5-9H,3-4H2,1-2H3
InChIKeyDXGXIVIEJKXMAJ-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.46
Rot. Bonds3

About 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal (PubChem CID 79334397) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
PubChem CID79334397
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
SMILESCC(C)C(C=O)=Cc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H15BrO3/c1-9(2)11(8-16)5-10-6-12(15)14-13(7-10)17-3-4-18-14/h5-9H,3-4H2,1-2H3
InChIKeyDXGXIVIEJKXMAJ-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
CID 79727148
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
CID 103091014
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341127
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
CID 79329095
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal
CID 79331610
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
CID 103971341
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid
CID 122036909
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 126785979
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal (CID 79334397) is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal is CC(C)C(C=O)=Cc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal?
The InChIKey is DXGXIVIEJKXMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-9(2)11(8-16)5-10-6-12(15)14-13(7-10)17-3-4-18-14/h5-9H,3-4H2,1-2H3.
What are the key properties of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal?
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal has a molecular weight of 311.18 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal is sourced from PubChem (CID 79334397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).