6-isocyano-1-methylcyclohexa-1,3-diene

C8H9N — CID 22980789

IUPAC6-isocyano-1-methylcyclohexa-1,3-diene
SMILES[C-]#[N+]C1CC=CC=C1C
InChIInChI=1S/C8H9N/c1-7-5-3-4-6-8(7)9-2/h3-5,8H,6H2,1H3
InChIKeyRJEDNRUUUWTMLH-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.18
Rot. Bonds

About 6-isocyano-1-methylcyclohexa-1,3-diene

6-isocyano-1-methylcyclohexa-1,3-diene (PubChem CID 22980789) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 6-isocyano-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-isocyano-1-methylcyclohexa-1,3-diene
PubChem CID22980789
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name6-isocyano-1-methylcyclohexa-1,3-diene
SMILES[C-]#[N+]C1CC=CC=C1C
InChIInChI=1S/C8H9N/c1-7-5-3-4-6-8(7)9-2/h3-5,8H,6H2,1H3
InChIKeyRJEDNRUUUWTMLH-UHFFFAOYSA-N
XLogP2.18
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 52.18
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 6-isocyano-1-methylcyclohexa-1,3-diene?
The IUPAC name of 6-isocyano-1-methylcyclohexa-1,3-diene (CID 22980789) is 6-isocyano-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-isocyano-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-isocyano-1-methylcyclohexa-1,3-diene is [C-]#[N+]C1CC=CC=C1C.
What is the InChIKey of 6-isocyano-1-methylcyclohexa-1,3-diene?
The InChIKey is RJEDNRUUUWTMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-7-5-3-4-6-8(7)9-2/h3-5,8H,6H2,1H3.
What are the key properties of 6-isocyano-1-methylcyclohexa-1,3-diene?
6-isocyano-1-methylcyclohexa-1,3-diene has a molecular weight of 119.17 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 22980789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).