4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile

C21H16N2 — CID 101183317

IUPAC4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(/C=N/C/C=C/c2ccccc2)c2ccccc12
InChIInChI=1S/C21H16N2/c22-15-18-12-13-19(21-11-5-4-10-20(18)21)16-23-14-6-9-17-7-2-1-3-8-17/h1-13,16H,14H2/b9-6+,23-16+
InChIKeyPEISVVZRPXRJIO-UVVQMAGKSA-N
MW296.37 g/mol
LogP4.84
Rot. Bonds4

About 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile

4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile (PubChem CID 101183317) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile
PubChem CID101183317
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Name4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(/C=N/C/C=C/c2ccccc2)c2ccccc12
InChIInChI=1S/C21H16N2/c22-15-18-12-13-19(21-11-5-4-10-20(18)21)16-23-14-6-9-17-7-2-1-3-8-17/h1-13,16H,14H2/b9-6+,23-16+
InChIKeyPEISVVZRPXRJIO-UVVQMAGKSA-N
XLogP4.84
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile (CID 101183317) is 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile is N#Cc1ccc(/C=N/C/C=C/c2ccccc2)c2ccccc12.
What is the InChIKey of 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile?
The InChIKey is PEISVVZRPXRJIO-UVVQMAGKSA-N. The full InChI is InChI=1S/C21H16N2/c22-15-18-12-13-19(21-11-5-4-10-20(18)21)16-23-14-6-9-17-7-2-1-3-8-17/h1-13,16H,14H2/b9-6+,23-16+.
What are the key properties of 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile?
4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-phenylprop-2-enyl]iminomethyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 101183317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).