2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile

C17H16N2O — CID 18388799

IUPAC2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
SMILESC/C(=N\OCc1ccccc1)c1ccc(C)c(C#N)c1
InChIInChI=1S/C17H16N2O/c1-13-8-9-16(10-17(13)11-18)14(2)19-20-12-15-6-4-3-5-7-15/h3-10H,12H2,1-2H3/b19-14+
InChIKeyUBDUZOSINNRFMA-XMHGGMMESA-N
MW264.33 g/mol
LogP3.81
Rot. Bonds4

About 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile

2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile (PubChem CID 18388799) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
PubChem CID18388799
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
SMILESC/C(=N\OCc1ccccc1)c1ccc(C)c(C#N)c1
InChIInChI=1S/C17H16N2O/c1-13-8-9-16(10-17(13)11-18)14(2)19-20-12-15-6-4-3-5-7-15/h3-10H,12H2,1-2H3/b19-14+
InChIKeyUBDUZOSINNRFMA-XMHGGMMESA-N
XLogP3.81
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.81
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
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
CID 18388874
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]pyridine-3-carbonitrile
CID 118511349
ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile
CID 145492702
(E)-1-(3-fluoro-4-methylphenyl)-N-[(3-methylphenyl)methoxy]ethanimine
CID 88566977
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
CID 73433317
(E)-1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]-N-phenylmethoxyethanimine
CID 141415035
2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219180
3-cyano-4-methylbenzoic acid
CID 10012188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile?
The IUPAC name of 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile (CID 18388799) is 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile.
What is the SMILES notation for 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile?
The canonical SMILES for 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile is C/C(=N\OCc1ccccc1)c1ccc(C)c(C#N)c1.
What is the InChIKey of 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile?
The InChIKey is UBDUZOSINNRFMA-XMHGGMMESA-N. The full InChI is InChI=1S/C17H16N2O/c1-13-8-9-16(10-17(13)11-18)14(2)19-20-12-15-6-4-3-5-7-15/h3-10H,12H2,1-2H3/b19-14+.
What are the key properties of 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile?
2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile is sourced from PubChem (CID 18388799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).