1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene

C16H13N — CID 178076197

IUPAC1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C/c1ccccc1C
InChIInChI=1S/C16H13N/c1-13-7-3-4-8-14(13)11-12-15-9-5-6-10-16(15)17-2/h3-12H,1H3/b12-11+
InChIKeyLMJSUZFPNPPPRC-VAWYXSNFSA-N
MW219.29 g/mol
LogP4.72
Rot. Bonds2

About 1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene

1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene (PubChem CID 178076197) has the molecular formula C16H13N and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene
PubChem CID178076197
Molecular FormulaC16H13N
Molecular Weight219.29 g/mol
Exact Mass219.10
IUPAC Name1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C/c1ccccc1C
InChIInChI=1S/C16H13N/c1-13-7-3-4-8-14(13)11-12-15-9-5-6-10-16(15)17-2/h3-12H,1H3/b12-11+
InChIKeyLMJSUZFPNPPPRC-VAWYXSNFSA-N
XLogP4.72
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 54.72
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-(2-methylphenyl)ethenyl]benzene?
The IUPAC name of 1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene (CID 178076197) is 1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene?
The canonical SMILES for 1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene is [C-]#[N+]c1ccccc1/C=C/c1ccccc1C.
What is the InChIKey of 1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene?
The InChIKey is LMJSUZFPNPPPRC-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H13N/c1-13-7-3-4-8-14(13)11-12-15-9-5-6-10-16(15)17-2/h3-12H,1H3/b12-11+.
What are the key properties of 1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene?
1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene has a molecular weight of 219.29 g/mol, XLogP of 4.72, 2 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-(2-methylphenyl)ethenyl]benzene is sourced from PubChem (CID 178076197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).