1-isocyano-2-(2-phenylethyl)benzene

C15H13N — CID 122188195

IUPAC1-isocyano-2-(2-phenylethyl)benzene
SMILES[C-]#[N+]c1ccccc1CCc1ccccc1
InChIInChI=1S/C15H13N/c1-16-15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2
InChIKeyMZYSINLPMLHBOZ-UHFFFAOYSA-N
MW207.28 g/mol
LogP4.02
Rot. Bonds3

About 1-isocyano-2-(2-phenylethyl)benzene

1-isocyano-2-(2-phenylethyl)benzene (PubChem CID 122188195) has the molecular formula C15H13N and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-isocyano-2-(2-phenylethyl)benzene.

Molecular Properties

Compound Name1-isocyano-2-(2-phenylethyl)benzene
PubChem CID122188195
Molecular FormulaC15H13N
Molecular Weight207.28 g/mol
Exact Mass207.10
IUPAC Name1-isocyano-2-(2-phenylethyl)benzene
SMILES[C-]#[N+]c1ccccc1CCc1ccccc1
InChIInChI=1S/C15H13N/c1-16-15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2
InChIKeyMZYSINLPMLHBOZ-UHFFFAOYSA-N
XLogP4.02
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-(2-phenylethyl)benzene?
The IUPAC name of 1-isocyano-2-(2-phenylethyl)benzene (CID 122188195) is 1-isocyano-2-(2-phenylethyl)benzene.
What is the SMILES notation for 1-isocyano-2-(2-phenylethyl)benzene?
The canonical SMILES for 1-isocyano-2-(2-phenylethyl)benzene is [C-]#[N+]c1ccccc1CCc1ccccc1.
What is the InChIKey of 1-isocyano-2-(2-phenylethyl)benzene?
The InChIKey is MZYSINLPMLHBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N/c1-16-15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2.
What are the key properties of 1-isocyano-2-(2-phenylethyl)benzene?
1-isocyano-2-(2-phenylethyl)benzene has a molecular weight of 207.28 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-(2-phenylethyl)benzene is sourced from PubChem (CID 122188195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).