(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine

C17H16N2O2 — CID 18388874

IUPAC(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
SMILESC/C(=N\OCc1ccccc1)c1cccc(CN=C=O)c1
InChIInChI=1S/C17H16N2O2/c1-14(19-21-12-15-6-3-2-4-7-15)17-9-5-8-16(10-17)11-18-13-20/h2-10H,11-12H2,1H3/b19-14+
InChIKeyLKDACOUFLAUWBZ-XMHGGMMESA-N
MW280.33 g/mol
LogP3.46
Rot. Bonds6

About (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine

(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine (PubChem CID 18388874) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine.

Molecular Properties

Compound Name(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
PubChem CID18388874
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
SMILESC/C(=N\OCc1ccccc1)c1cccc(CN=C=O)c1
InChIInChI=1S/C17H16N2O2/c1-14(19-21-12-15-6-3-2-4-7-15)17-9-5-8-16(10-17)11-18-13-20/h2-10H,11-12H2,1H3/b19-14+
InChIKeyLKDACOUFLAUWBZ-XMHGGMMESA-N
XLogP3.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
CID 73433317
2-methyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 18388799
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
1-phenyl-1-N,3-N-bis(phenylmethoxy)butane-1,3-diimine
CID 87328837
1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene
CID 173106295
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 46566994
2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
(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
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine?
The IUPAC name of (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine (CID 18388874) is (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine.
What is the SMILES notation for (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine?
The canonical SMILES for (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine is C/C(=N\OCc1ccccc1)c1cccc(CN=C=O)c1.
What is the InChIKey of (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine?
The InChIKey is LKDACOUFLAUWBZ-XMHGGMMESA-N. The full InChI is InChI=1S/C17H16N2O2/c1-14(19-21-12-15-6-3-2-4-7-15)17-9-5-8-16(10-17)11-18-13-20/h2-10H,11-12H2,1H3/b19-14+.
What are the key properties of (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine?
(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine has a molecular weight of 280.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine is sourced from PubChem (CID 18388874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).