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

C17H15N — CID 122188161

IUPAC1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C(\CC)c1ccccc1
InChIInChI=1S/C17H15N/c1-3-14(15-9-5-4-6-10-15)13-16-11-7-8-12-17(16)18-2/h4-13H,3H2,1H3/b14-13+
InChIKeyHZTURFGXYIKHFM-BUHFOSPRSA-N
MW233.31 g/mol
LogP5.19
Rot. Bonds3

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

1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene (PubChem CID 122188161) has the molecular formula C17H15N and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene.

Molecular Properties

Compound Name1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene
PubChem CID122188161
Molecular FormulaC17H15N
Molecular Weight233.31 g/mol
Exact Mass233.12
IUPAC Name1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C(\CC)c1ccccc1
InChIInChI=1S/C17H15N/c1-3-14(15-9-5-4-6-10-15)13-16-11-7-8-12-17(16)18-2/h4-13H,3H2,1H3/b14-13+
InChIKeyHZTURFGXYIKHFM-BUHFOSPRSA-N
XLogP5.19
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.31
LogP ≤ 55.19
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-phenylbut-1-enyl]benzene?
The IUPAC name of 1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene (CID 122188161) is 1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene.
What is the SMILES notation for 1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene?
The canonical SMILES for 1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene is [C-]#[N+]c1ccccc1/C=C(\CC)c1ccccc1.
What is the InChIKey of 1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene?
The InChIKey is HZTURFGXYIKHFM-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H15N/c1-3-14(15-9-5-4-6-10-15)13-16-11-7-8-12-17(16)18-2/h4-13H,3H2,1H3/b14-13+.
What are the key properties of 1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene?
1-isocyano-2-[(E)-2-phenylbut-1-enyl]benzene has a molecular weight of 233.31 g/mol, XLogP of 5.19, 3 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-phenylbut-1-enyl]benzene is sourced from PubChem (CID 122188161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).