4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile

C16H14N2O — CID 46566994

IUPAC4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
SMILESC/C(=N\OCc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O/c1-13(16-9-7-14(11-17)8-10-16)18-19-12-15-5-3-2-4-6-15/h2-10H,12H2,1H3/b18-13+
InChIKeyNDFZUMVPFHVOIR-QGOAFFKASA-N
MW250.30 g/mol
LogP3.50
Rot. Bonds4

About 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile

4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile (PubChem CID 46566994) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
PubChem CID46566994
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
SMILESC/C(=N\OCc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O/c1-13(16-9-7-14(11-17)8-10-16)18-19-12-15-5-3-2-4-6-15/h2-10H,12H2,1H3/b18-13+
InChIKeyNDFZUMVPFHVOIR-QGOAFFKASA-N
XLogP3.50
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.50
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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Related Compounds

ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile
CID 145492702
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 18388799
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783
N'-[(4-cyanophenyl)methoxy]benzenecarboximidamide
CID 2479295
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile
CID 118511349
(E)-N-phenylmethoxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanimine
CID 42935131
2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219180
(E)-N-phenoxy-1-(4-phenylmethoxyphenyl)ethanimine
CID 177429054
(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
CID 18388874
4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile
CID 6271181

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile?
The IUPAC name of 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile (CID 46566994) is 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile is C/C(=N\OCc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile?
The InChIKey is NDFZUMVPFHVOIR-QGOAFFKASA-N. The full InChI is InChI=1S/C16H14N2O/c1-13(16-9-7-14(11-17)8-10-16)18-19-12-15-5-3-2-4-6-15/h2-10H,12H2,1H3/b18-13+.
What are the key properties of 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile?
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile is sourced from PubChem (CID 46566994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).