6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde

C14H14N2O4 — CID 66152420

IUPAC6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCCn1cncc1COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C14H14N2O4/c1-2-16-8-15-5-11(16)7-18-12-4-14-13(19-9-20-14)3-10(12)6-17/h3-6,8H,2,7,9H2,1H3
InChIKeyBTMBAQOZPBLQBI-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.02
Rot. Bonds5

About 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde

6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde (PubChem CID 66152420) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde
PubChem CID66152420
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCCn1cncc1COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C14H14N2O4/c1-2-16-8-15-5-11(16)7-18-12-4-14-13(19-9-20-14)3-10(12)6-17/h3-6,8H,2,7,9H2,1H3
InChIKeyBTMBAQOZPBLQBI-UHFFFAOYSA-N
XLogP2.02
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.02
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-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde (CID 66152420) is 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde is CCn1cncc1COc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is BTMBAQOZPBLQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-16-8-15-5-11(16)7-18-12-4-14-13(19-9-20-14)3-10(12)6-17/h3-6,8H,2,7,9H2,1H3.
What are the key properties of 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde?
6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 274.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethylimidazol-4-yl)methoxy]-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 66152420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).