1-ethenyl-4-isocyanobenzene

C9H7N — CID 21191582

IUPAC1-ethenyl-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(C=C)cc1
InChIInChI=1S/C9H7N/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2
InChIKeyPYLFSZBQWZLGLC-UHFFFAOYSA-N
MW129.16 g/mol
LogP2.88
Rot. Bonds1

About 1-ethenyl-4-isocyanobenzene

1-ethenyl-4-isocyanobenzene (PubChem CID 21191582) has the molecular formula C9H7N and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-ethenyl-4-isocyanobenzene.

Molecular Properties

Compound Name1-ethenyl-4-isocyanobenzene
PubChem CID21191582
Molecular FormulaC9H7N
Molecular Weight129.16 g/mol
Exact Mass129.06
IUPAC Name1-ethenyl-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(C=C)cc1
InChIInChI=1S/C9H7N/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2
InChIKeyPYLFSZBQWZLGLC-UHFFFAOYSA-N
XLogP2.88
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 52.88
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-ethenyl-4-isocyanobenzene?
The IUPAC name of 1-ethenyl-4-isocyanobenzene (CID 21191582) is 1-ethenyl-4-isocyanobenzene.
What is the SMILES notation for 1-ethenyl-4-isocyanobenzene?
The canonical SMILES for 1-ethenyl-4-isocyanobenzene is [C-]#[N+]c1ccc(C=C)cc1.
What is the InChIKey of 1-ethenyl-4-isocyanobenzene?
The InChIKey is PYLFSZBQWZLGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2.
What are the key properties of 1-ethenyl-4-isocyanobenzene?
1-ethenyl-4-isocyanobenzene has a molecular weight of 129.16 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-isocyanobenzene is sourced from PubChem (CID 21191582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).