5-azido-2-prop-2-enoxybenzonitrile

C10H8N4O — CID 141423066

IUPAC5-azido-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1ccc(N=[N+]=[N-])cc1C#N
InChIInChI=1S/C10H8N4O/c1-2-5-15-10-4-3-9(13-14-12)6-8(10)7-11/h2-4,6H,1,5H2
InChIKeyDWCGFNIHMAFDCH-UHFFFAOYSA-N
MW200.20 g/mol
LogP3.06
Rot. Bonds4

About 5-azido-2-prop-2-enoxybenzonitrile

5-azido-2-prop-2-enoxybenzonitrile (PubChem CID 141423066) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is 5-azido-2-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name5-azido-2-prop-2-enoxybenzonitrile
PubChem CID141423066
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name5-azido-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1ccc(N=[N+]=[N-])cc1C#N
InChIInChI=1S/C10H8N4O/c1-2-5-15-10-4-3-9(13-14-12)6-8(10)7-11/h2-4,6H,1,5H2
InChIKeyDWCGFNIHMAFDCH-UHFFFAOYSA-N
XLogP3.06
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-2-prop-2-enoxybenzonitrile?
The IUPAC name of 5-azido-2-prop-2-enoxybenzonitrile (CID 141423066) is 5-azido-2-prop-2-enoxybenzonitrile.
What is the SMILES notation for 5-azido-2-prop-2-enoxybenzonitrile?
The canonical SMILES for 5-azido-2-prop-2-enoxybenzonitrile is C=CCOc1ccc(N=[N+]=[N-])cc1C#N.
What is the InChIKey of 5-azido-2-prop-2-enoxybenzonitrile?
The InChIKey is DWCGFNIHMAFDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O/c1-2-5-15-10-4-3-9(13-14-12)6-8(10)7-11/h2-4,6H,1,5H2.
What are the key properties of 5-azido-2-prop-2-enoxybenzonitrile?
5-azido-2-prop-2-enoxybenzonitrile has a molecular weight of 200.20 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-prop-2-enoxybenzonitrile is sourced from PubChem (CID 141423066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).