5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

C24H26BBrO8 — CID 159142993

IUPAC5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESCC1(C)OB(c2c(C=O)ccc3c2OCCO3)OC1(C)C.O=Cc1ccc2c(c1Br)OCCO2
InChIInChI=1S/C15H19BO5.C9H7BrO3/c1-14(2)15(3,4)21-16(20-14)12-10(9-17)5-6-11-13(12)19-8-7-18-11;10-8-6(5-11)1-2-7-9(8)13-4-3-12-7/h5-6,9H,7-8H2,1-4H3;1-2,5H,3-4H2
InChIKeyKIIBWCXARQVUNJ-UHFFFAOYSA-N
MW533.18 g/mol
LogP3.60
Rot. Bonds3

About 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (PubChem CID 159142993) has the molecular formula C24H26BBrO8 and a molecular weight of 533.18 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
PubChem CID159142993
Molecular FormulaC24H26BBrO8
Molecular Weight533.18 g/mol
Exact Mass532.09
IUPAC Name5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESCC1(C)OB(c2c(C=O)ccc3c2OCCO3)OC1(C)C.O=Cc1ccc2c(c1Br)OCCO2
InChIInChI=1S/C15H19BO5.C9H7BrO3/c1-14(2)15(3,4)21-16(20-14)12-10(9-17)5-6-11-13(12)19-8-7-18-11;10-8-6(5-11)1-2-7-9(8)13-4-3-12-7/h5-6,9H,7-8H2,1-4H3;1-2,5H,3-4H2
InChIKeyKIIBWCXARQVUNJ-UHFFFAOYSA-N
XLogP3.60
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The IUPAC name of 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (CID 159142993) is 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.
What is the SMILES notation for 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The canonical SMILES for 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is CC1(C)OB(c2c(C=O)ccc3c2OCCO3)OC1(C)C.O=Cc1ccc2c(c1Br)OCCO2.
What is the InChIKey of 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The InChIKey is KIIBWCXARQVUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO5.C9H7BrO3/c1-14(2)15(3,4)21-16(20-14)12-10(9-17)5-6-11-13(12)19-8-7-18-11;10-8-6(5-11)1-2-7-9(8)13-4-3-12-7/h5-6,9H,7-8H2,1-4H3;1-2,5H,3-4H2.
What are the key properties of 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde has a molecular weight of 533.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 159142993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).