4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile

C11H10N4O — CID 169462928

IUPAC4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C=CCN=[N+]=[N-]
InChIInChI=1S/C11H10N4O/c1-16-11-7-9(8-12)4-5-10(11)3-2-6-14-15-13/h2-5,7H,6H2,1H3
InChIKeySTMGWQNSKIHRAB-UHFFFAOYSA-N
MW214.23 g/mol
LogP2.89
Rot. Bonds4

About 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile

4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile (PubChem CID 169462928) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile
PubChem CID169462928
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C=CCN=[N+]=[N-]
InChIInChI=1S/C11H10N4O/c1-16-11-7-9(8-12)4-5-10(11)3-2-6-14-15-13/h2-5,7H,6H2,1H3
InChIKeySTMGWQNSKIHRAB-UHFFFAOYSA-N
XLogP2.89
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.89
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile?
The IUPAC name of 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile (CID 169462928) is 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile is COc1cc(C#N)ccc1C=CCN=[N+]=[N-].
What is the InChIKey of 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile?
The InChIKey is STMGWQNSKIHRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-16-11-7-9(8-12)4-5-10(11)3-2-6-14-15-13/h2-5,7H,6H2,1H3.
What are the key properties of 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile?
4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile has a molecular weight of 214.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile is sourced from PubChem (CID 169462928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).