4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile

C15H13N3O — CID 118511349

IUPAC4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile
SMILESC/C(=N\OCc1ccccc1)c1ccncc1C#N
InChIInChI=1S/C15H13N3O/c1-12(15-7-8-17-10-14(15)9-16)18-19-11-13-5-3-2-4-6-13/h2-8,10H,11H2,1H3/b18-12+
InChIKeyTVBWDCUSCQNYBS-LDADJPATSA-N
MW251.29 g/mol
LogP2.89
Rot. Bonds4

About 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile

4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile (PubChem CID 118511349) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile
PubChem CID118511349
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile
SMILESC/C(=N\OCc1ccccc1)c1ccncc1C#N
InChIInChI=1S/C15H13N3O/c1-12(15-7-8-17-10-14(15)9-16)18-19-11-13-5-3-2-4-6-13/h2-8,10H,11H2,1H3/b18-12+
InChIKeyTVBWDCUSCQNYBS-LDADJPATSA-N
XLogP2.89
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile (CID 118511349) is 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile is C/C(=N\OCc1ccccc1)c1ccncc1C#N.
What is the InChIKey of 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile?
The InChIKey is TVBWDCUSCQNYBS-LDADJPATSA-N. The full InChI is InChI=1S/C15H13N3O/c1-12(15-7-8-17-10-14(15)9-16)18-19-11-13-5-3-2-4-6-13/h2-8,10H,11H2,1H3/b18-12+.
What are the key properties of 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile?
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118511349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).