6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde

C9H7BrO3 — CID 117046659

IUPAC6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde
SMILESO=CC1COc2ccc(Br)cc2O1
InChIInChI=1S/C9H7BrO3/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-4,7H,5H2
InChIKeyPGXSKJJBJDLIRY-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.79
Rot. Bonds1

About 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde

6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde (PubChem CID 117046659) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde
PubChem CID117046659
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde
SMILESO=CC1COc2ccc(Br)cc2O1
InChIInChI=1S/C9H7BrO3/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-4,7H,5H2
InChIKeyPGXSKJJBJDLIRY-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2,3-dihydro-1-benzofuran-2-carbaldehyde
CID 89293761
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 117046660
3-ethenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 10845348
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
CID 137498464
6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine
CID 129037053
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 163215694
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy-tert-butyl-dimethylsilane
CID 20785499
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 54071671
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
3-amino-6-bromo-2,3-dihydrochromen-4-one
CID 71390958
5-bromo-2-fluoro-1,3-benzodioxole
CID 143412391

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde?
The IUPAC name of 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde (CID 117046659) is 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde.
What is the SMILES notation for 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde?
The canonical SMILES for 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde is O=CC1COc2ccc(Br)cc2O1.
What is the InChIKey of 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde?
The InChIKey is PGXSKJJBJDLIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-4,7H,5H2.
What are the key properties of 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde?
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde has a molecular weight of 243.06 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde is sourced from PubChem (CID 117046659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).