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

C9H8O4 — CID 601861

IUPAC6-methoxy-1,3-benzodioxole-5-carbaldehyde
SMILESCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C9H8O4/c1-11-7-3-9-8(12-5-13-9)2-6(7)4-10/h2-4H,5H2,1H3
InChIKeyNCIYDDIPUGCVKX-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.24
Rot. Bonds2

About 6-methoxy-1,3-benzodioxole-5-carbaldehyde

6-methoxy-1,3-benzodioxole-5-carbaldehyde (PubChem CID 601861) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 6-methoxy-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-1,3-benzodioxole-5-carbaldehyde
PubChem CID601861
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name6-methoxy-1,3-benzodioxole-5-carbaldehyde
SMILESCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C9H8O4/c1-11-7-3-9-8(12-5-13-9)2-6(7)4-10/h2-4H,5H2,1H3
InChIKeyNCIYDDIPUGCVKX-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 6-methoxy-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-methoxy-1,3-benzodioxole-5-carbaldehyde (CID 601861) is 6-methoxy-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-methoxy-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-methoxy-1,3-benzodioxole-5-carbaldehyde is COc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-methoxy-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is NCIYDDIPUGCVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-11-7-3-9-8(12-5-13-9)2-6(7)4-10/h2-4H,5H2,1H3.
What are the key properties of 6-methoxy-1,3-benzodioxole-5-carbaldehyde?
6-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 6-methoxy-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 601861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).