7-(isocyanomethyl)cyclohepta-1,3,5-triene

C9H9N — CID 123932183

IUPAC7-(isocyanomethyl)cyclohepta-1,3,5-triene
SMILES[C-]#[N+]CC1C=CC=CC=C1
InChIInChI=1S/C9H9N/c1-10-8-9-6-4-2-3-5-7-9/h2-7,9H,8H2
InChIKeyVUKGKLHBFLUTIN-UHFFFAOYSA-N
MW131.18 g/mol
LogP2.20
Rot. Bonds1

About 7-(isocyanomethyl)cyclohepta-1,3,5-triene

7-(isocyanomethyl)cyclohepta-1,3,5-triene (PubChem CID 123932183) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 7-(isocyanomethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-(isocyanomethyl)cyclohepta-1,3,5-triene
PubChem CID123932183
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name7-(isocyanomethyl)cyclohepta-1,3,5-triene
SMILES[C-]#[N+]CC1C=CC=CC=C1
InChIInChI=1S/C9H9N/c1-10-8-9-6-4-2-3-5-7-9/h2-7,9H,8H2
InChIKeyVUKGKLHBFLUTIN-UHFFFAOYSA-N
XLogP2.20
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-(isocyanomethyl)cyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(isocyanomethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 7-(isocyanomethyl)cyclohepta-1,3,5-triene (CID 123932183) is 7-(isocyanomethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-(isocyanomethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-(isocyanomethyl)cyclohepta-1,3,5-triene is [C-]#[N+]CC1C=CC=CC=C1.
What is the InChIKey of 7-(isocyanomethyl)cyclohepta-1,3,5-triene?
The InChIKey is VUKGKLHBFLUTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-10-8-9-6-4-2-3-5-7-9/h2-7,9H,8H2.
What are the key properties of 7-(isocyanomethyl)cyclohepta-1,3,5-triene?
7-(isocyanomethyl)cyclohepta-1,3,5-triene has a molecular weight of 131.18 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(isocyanomethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123932183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).