3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile

C16H14N2O — CID 73433324

IUPAC3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
SMILESCC(=NOCc1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C16H14N2O/c1-13(16-9-5-8-15(10-16)11-17)18-19-12-14-6-3-2-4-7-14/h2-10H,12H2,1H3
InChIKeyCZDXHHQHQRUKAE-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.50
Rot. Bonds4

About 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile

3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile (PubChem CID 73433324) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile.

Molecular Properties

Compound Name3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
PubChem CID73433324
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
SMILESCC(=NOCc1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C16H14N2O/c1-13(16-9-5-8-15(10-16)11-17)18-19-12-14-6-3-2-4-7-14/h2-10H,12H2,1H3
InChIKeyCZDXHHQHQRUKAE-UHFFFAOYSA-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

4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 46566994
2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 18388799
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
CID 73433317
3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile
CID 2803550
N'-[(4-cyanophenyl)methoxy]benzenecarboximidamide
CID 2479295
ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile
CID 145492702
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile
CID 118511349
N-[1-(3-cyanophenyl)ethylidene]-N'-methylethanimidamide
CID 143176609
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
3-(C-phenyl-N-trimethylsilyloxycarbonimidoyl)benzonitrile
CID 140887445

Frequently Asked Questions

What is the IUPAC name of 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile?
The IUPAC name of 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile (CID 73433324) is 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile.
What is the SMILES notation for 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile?
The canonical SMILES for 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile is CC(=NOCc1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile?
The InChIKey is CZDXHHQHQRUKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-13(16-9-5-8-15(10-16)11-17)18-19-12-14-6-3-2-4-7-14/h2-10H,12H2,1H3.
What are the key properties of 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile?
3-(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 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile is sourced from PubChem (CID 73433324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).