1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene

C19H19N — CID 122188164

IUPAC1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C(\CCCC)c1ccccc1
InChIInChI=1S/C19H19N/c1-3-4-10-17(16-11-6-5-7-12-16)15-18-13-8-9-14-19(18)20-2/h5-9,11-15H,3-4,10H2,1H3/b17-15+
InChIKeyPUVDYMLCLJRCDW-BMRADRMJSA-N
MW261.37 g/mol
LogP5.97
Rot. Bonds5

About 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene

1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene (PubChem CID 122188164) has the molecular formula C19H19N and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene.

Molecular Properties

Compound Name1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene
PubChem CID122188164
Molecular FormulaC19H19N
Molecular Weight261.37 g/mol
Exact Mass261.15
IUPAC Name1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C(\CCCC)c1ccccc1
InChIInChI=1S/C19H19N/c1-3-4-10-17(16-11-6-5-7-12-16)15-18-13-8-9-14-19(18)20-2/h5-9,11-15H,3-4,10H2,1H3/b17-15+
InChIKeyPUVDYMLCLJRCDW-BMRADRMJSA-N
XLogP5.97
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.37
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene?
The IUPAC name of 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene (CID 122188164) is 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene.
What is the SMILES notation for 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene?
The canonical SMILES for 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene is [C-]#[N+]c1ccccc1/C=C(\CCCC)c1ccccc1.
What is the InChIKey of 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene?
The InChIKey is PUVDYMLCLJRCDW-BMRADRMJSA-N. The full InChI is InChI=1S/C19H19N/c1-3-4-10-17(16-11-6-5-7-12-16)15-18-13-8-9-14-19(18)20-2/h5-9,11-15H,3-4,10H2,1H3/b17-15+.
What are the key properties of 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene?
1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene has a molecular weight of 261.37 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-[(E)-2-phenylhex-1-enyl]benzene is sourced from PubChem (CID 122188164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).