6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde

C14H10BrNO4 — CID 115593157

IUPAC6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCc1cncc(Br)c1)OCO2
InChIInChI=1S/C14H10BrNO4/c15-11-1-9(4-16-5-11)7-18-12-3-14-13(19-8-20-14)2-10(12)6-17/h1-6H,7-8H2
InChIKeyTVGUBSHJHIKCTF-UHFFFAOYSA-N
MW336.14 g/mol
LogP2.96
Rot. Bonds4

About 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde

6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde (PubChem CID 115593157) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde
PubChem CID115593157
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCc1cncc(Br)c1)OCO2
InChIInChI=1S/C14H10BrNO4/c15-11-1-9(4-16-5-11)7-18-12-3-14-13(19-8-20-14)2-10(12)6-17/h1-6H,7-8H2
InChIKeyTVGUBSHJHIKCTF-UHFFFAOYSA-N
XLogP2.96
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde (CID 115593157) is 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1OCc1cncc(Br)c1)OCO2.
What is the InChIKey of 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is TVGUBSHJHIKCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c15-11-1-9(4-16-5-11)7-18-12-3-14-13(19-8-20-14)2-10(12)6-17/h1-6H,7-8H2.
What are the key properties of 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 336.14 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 115593157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).