4-[azido(methoxy)methyl]benzonitrile

C9H8N4O — CID 138971110

IUPAC4-[azido(methoxy)methyl]benzonitrile
SMILESCOC(N=[N+]=[N-])c1ccc(C#N)cc1
InChIInChI=1S/C9H8N4O/c1-14-9(12-13-11)8-4-2-7(6-10)3-5-8/h2-5,9H,1H3
InChIKeyXTFMILQKAGALJK-UHFFFAOYSA-N
MW188.19 g/mol
LogP2.51
Rot. Bonds3

About 4-[azido(methoxy)methyl]benzonitrile

4-[azido(methoxy)methyl]benzonitrile (PubChem CID 138971110) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 4-[azido(methoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[azido(methoxy)methyl]benzonitrile
PubChem CID138971110
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name4-[azido(methoxy)methyl]benzonitrile
SMILESCOC(N=[N+]=[N-])c1ccc(C#N)cc1
InChIInChI=1S/C9H8N4O/c1-14-9(12-13-11)8-4-2-7(6-10)3-5-8/h2-5,9H,1H3
InChIKeyXTFMILQKAGALJK-UHFFFAOYSA-N
XLogP2.51
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.51
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-[azido(methoxy)methyl]benzonitrile?
The IUPAC name of 4-[azido(methoxy)methyl]benzonitrile (CID 138971110) is 4-[azido(methoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[azido(methoxy)methyl]benzonitrile?
The canonical SMILES for 4-[azido(methoxy)methyl]benzonitrile is COC(N=[N+]=[N-])c1ccc(C#N)cc1.
What is the InChIKey of 4-[azido(methoxy)methyl]benzonitrile?
The InChIKey is XTFMILQKAGALJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-14-9(12-13-11)8-4-2-7(6-10)3-5-8/h2-5,9H,1H3.
What are the key properties of 4-[azido(methoxy)methyl]benzonitrile?
4-[azido(methoxy)methyl]benzonitrile has a molecular weight of 188.19 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azido(methoxy)methyl]benzonitrile is sourced from PubChem (CID 138971110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).