3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile

C15H13N5 — CID 141266336

IUPAC3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile
SMILESCc1ccc(C(C)(N=[N+]=[N-])c2ccccc2)c(C#N)n1
InChIInChI=1S/C15H13N5/c1-11-8-9-13(14(10-16)18-11)15(2,19-20-17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyWVSULRYVSMZWCP-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.84
Rot. Bonds3

About 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile

3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile (PubChem CID 141266336) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile
PubChem CID141266336
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile
SMILESCc1ccc(C(C)(N=[N+]=[N-])c2ccccc2)c(C#N)n1
InChIInChI=1S/C15H13N5/c1-11-8-9-13(14(10-16)18-11)15(2,19-20-17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyWVSULRYVSMZWCP-UHFFFAOYSA-N
XLogP3.84
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.84
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 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile?
The IUPAC name of 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile (CID 141266336) is 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile.
What is the SMILES notation for 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile?
The canonical SMILES for 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile is Cc1ccc(C(C)(N=[N+]=[N-])c2ccccc2)c(C#N)n1.
What is the InChIKey of 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile?
The InChIKey is WVSULRYVSMZWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c1-11-8-9-13(14(10-16)18-11)15(2,19-20-17)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile?
3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile is sourced from PubChem (CID 141266336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).