1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene

C12H11N3O — CID 169462944

IUPAC1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(C=CCN=[N+]=[N-])cc1
InChIInChI=1S/C12H11N3O/c1-2-10-16-12-7-5-11(6-8-12)4-3-9-14-15-13/h1,3-8H,9-10H2
InChIKeyJLPVRTVEUGBXRQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP3.02
Rot. Bonds5

About 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene

1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene (PubChem CID 169462944) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene
PubChem CID169462944
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(C=CCN=[N+]=[N-])cc1
InChIInChI=1S/C12H11N3O/c1-2-10-16-12-7-5-11(6-8-12)4-3-9-14-15-13/h1,3-8H,9-10H2
InChIKeyJLPVRTVEUGBXRQ-UHFFFAOYSA-N
XLogP3.02
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene?
The IUPAC name of 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene (CID 169462944) is 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene.
What is the SMILES notation for 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene?
The canonical SMILES for 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene is C#CCOc1ccc(C=CCN=[N+]=[N-])cc1.
What is the InChIKey of 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene?
The InChIKey is JLPVRTVEUGBXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-2-10-16-12-7-5-11(6-8-12)4-3-9-14-15-13/h1,3-8H,9-10H2.
What are the key properties of 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene?
1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene has a molecular weight of 213.24 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoprop-1-enyl)-4-prop-2-ynoxybenzene is sourced from PubChem (CID 169462944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).