6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde

C13H12N2O4 — CID 55012399

IUPAC6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCn1ccnc1COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H12N2O4/c1-15-3-2-14-13(15)7-17-10-5-12-11(18-8-19-12)4-9(10)6-16/h2-6H,7-8H2,1H3
InChIKeyCAAGSHSPRHMGOR-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.54
Rot. Bonds4

About 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde

6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde (PubChem CID 55012399) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde
PubChem CID55012399
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCn1ccnc1COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H12N2O4/c1-15-3-2-14-13(15)7-17-10-5-12-11(18-8-19-12)4-9(10)6-16/h2-6H,7-8H2,1H3
InChIKeyCAAGSHSPRHMGOR-UHFFFAOYSA-N
XLogP1.54
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde (CID 55012399) is 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde is Cn1ccnc1COc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is CAAGSHSPRHMGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-15-3-2-14-13(15)7-17-10-5-12-11(18-8-19-12)4-9(10)6-16/h2-6H,7-8H2,1H3.
What are the key properties of 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 260.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylimidazol-2-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 55012399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).