6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde

C11H9N3O3 — CID 169462417

IUPAC6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde
SMILES[N-]=[N+]=NCC=Cc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C11H9N3O3/c12-14-13-3-1-2-8-4-10-11(17-7-16-10)5-9(8)6-15/h1-2,4-6H,3,7H2
InChIKeyWPKHRZNUGLFQHZ-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.55
Rot. Bonds4

About 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde

6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 169462417) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde
PubChem CID169462417
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde
SMILES[N-]=[N+]=NCC=Cc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C11H9N3O3/c12-14-13-3-1-2-8-4-10-11(17-7-16-10)5-9(8)6-15/h1-2,4-6H,3,7H2
InChIKeyWPKHRZNUGLFQHZ-UHFFFAOYSA-N
XLogP2.55
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-azidoprop-1-enyl)benzaldehyde
CID 169461381
3-(3-azidoprop-1-enyl)-2-bromobenzaldehyde
CID 169462862
6-ethenyl-1,3-benzodioxole-5-carbaldehyde
CID 11159619
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
1-(3-azidoprop-1-enyl)-2-(bromomethyl)benzene
CID 169462718
3-(3-azidoprop-1-enyl)-1H-pyridin-2-one
CID 169461306
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443
2-(3-azidoprop-1-enyl)benzenesulfonyl fluoride
CID 169462001
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988
2-(3-azidoprop-1-enyl)benzenesulfonamide
CID 169462115
1-(3-azidoprop-1-enyl)-2-phenylbenzene
CID 150043798
[3-(3-azidoprop-1-enyl)-2-fluorophenyl]methanol
CID 169461646

Frequently Asked Questions

What is the IUPAC name of 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde (CID 169462417) is 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde is [N-]=[N+]=NCC=Cc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is WPKHRZNUGLFQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c12-14-13-3-1-2-8-4-10-11(17-7-16-10)5-9(8)6-15/h1-2,4-6H,3,7H2.
What are the key properties of 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde?
6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 231.21 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 169462417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).