7-methoxy-1,3-benzodioxole-5-carbaldehyde

C9H8O4 — CID 22016

IUPAC7-methoxy-1,3-benzodioxole-5-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OCO2
InChIInChI=1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
InChIKeyLOFRBHZYZCIOJO-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.24
Rot. Bonds2

About 7-methoxy-1,3-benzodioxole-5-carbaldehyde

7-methoxy-1,3-benzodioxole-5-carbaldehyde (PubChem CID 22016) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 7-methoxy-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-1,3-benzodioxole-5-carbaldehyde
PubChem CID22016
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name7-methoxy-1,3-benzodioxole-5-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OCO2
InChIInChI=1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
InChIKeyLOFRBHZYZCIOJO-UHFFFAOYSA-N
XLogP1.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 7-methoxy-1,3-benzodioxole-5-carbaldehyde (CID 22016) is 7-methoxy-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 7-methoxy-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 7-methoxy-1,3-benzodioxole-5-carbaldehyde is COc1cc(C=O)cc2c1OCO2.
What is the InChIKey of 7-methoxy-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is LOFRBHZYZCIOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3.
What are the key properties of 7-methoxy-1,3-benzodioxole-5-carbaldehyde?
7-methoxy-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 180.16 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 22016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).