1-(4-azidobut-1-enyl)-3-ethoxybenzene

C12H15N3O — CID 170485187

IUPAC1-(4-azidobut-1-enyl)-3-ethoxybenzene
SMILESCCOc1cccc(C=CCCN=[N+]=[N-])c1
InChIInChI=1S/C12H15N3O/c1-2-16-12-8-5-7-11(10-12)6-3-4-9-14-15-13/h3,5-8,10H,2,4,9H2,1H3
InChIKeySQXZHQCTJPVGED-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.80
Rot. Bonds6

About 1-(4-azidobut-1-enyl)-3-ethoxybenzene

1-(4-azidobut-1-enyl)-3-ethoxybenzene (PubChem CID 170485187) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(4-azidobut-1-enyl)-3-ethoxybenzene.

Molecular Properties

Compound Name1-(4-azidobut-1-enyl)-3-ethoxybenzene
PubChem CID170485187
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(4-azidobut-1-enyl)-3-ethoxybenzene
SMILESCCOc1cccc(C=CCCN=[N+]=[N-])c1
InChIInChI=1S/C12H15N3O/c1-2-16-12-8-5-7-11(10-12)6-3-4-9-14-15-13/h3,5-8,10H,2,4,9H2,1H3
InChIKeySQXZHQCTJPVGED-UHFFFAOYSA-N
XLogP3.80
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobut-1-enyl)-3-ethoxybenzene?
The IUPAC name of 1-(4-azidobut-1-enyl)-3-ethoxybenzene (CID 170485187) is 1-(4-azidobut-1-enyl)-3-ethoxybenzene.
What is the SMILES notation for 1-(4-azidobut-1-enyl)-3-ethoxybenzene?
The canonical SMILES for 1-(4-azidobut-1-enyl)-3-ethoxybenzene is CCOc1cccc(C=CCCN=[N+]=[N-])c1.
What is the InChIKey of 1-(4-azidobut-1-enyl)-3-ethoxybenzene?
The InChIKey is SQXZHQCTJPVGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-16-12-8-5-7-11(10-12)6-3-4-9-14-15-13/h3,5-8,10H,2,4,9H2,1H3.
What are the key properties of 1-(4-azidobut-1-enyl)-3-ethoxybenzene?
1-(4-azidobut-1-enyl)-3-ethoxybenzene has a molecular weight of 217.27 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobut-1-enyl)-3-ethoxybenzene is sourced from PubChem (CID 170485187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).