4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile

C17H16N2O — CID 134964166

IUPAC4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile
SMILESCO/N=C(/C)c1ccc(C)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O/c1-12-4-9-16(13(2)19-20-3)17(10-12)15-7-5-14(11-18)6-8-15/h4-10H,1-3H3/b19-13-
InChIKeyKHFQZAPIFVNGAB-UYRXBGFRSA-N
MW264.33 g/mol
LogP3.90
Rot. Bonds3

About 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile

4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile (PubChem CID 134964166) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile
PubChem CID134964166
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile
SMILESCO/N=C(/C)c1ccc(C)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O/c1-12-4-9-16(13(2)19-20-3)17(10-12)15-7-5-14(11-18)6-8-15/h4-10H,1-3H3/b19-13-
InChIKeyKHFQZAPIFVNGAB-UYRXBGFRSA-N
XLogP3.90
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile?
The IUPAC name of 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile (CID 134964166) is 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile?
The canonical SMILES for 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile is CO/N=C(/C)c1ccc(C)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile?
The InChIKey is KHFQZAPIFVNGAB-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H16N2O/c1-12-4-9-16(13(2)19-20-3)17(10-12)15-7-5-14(11-18)6-8-15/h4-10H,1-3H3/b19-13-.
What are the key properties of 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile?
4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]benzonitrile is sourced from PubChem (CID 134964166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).