2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one

C10H13NO — CID 175841517

IUPAC2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one
SMILES[C-]#[N+]C1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C10H13NO/c1-7-5-10(2,3)6-8(12)9(7)11-4/h5-6H2,1-3H3
InChIKeyLQWLHCNUWJHNOY-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.57
Rot. Bonds

About 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one

2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 175841517) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID175841517
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one
SMILES[C-]#[N+]C1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C10H13NO/c1-7-5-10(2,3)6-8(12)9(7)11-4/h5-6H2,1-3H3
InChIKeyLQWLHCNUWJHNOY-UHFFFAOYSA-N
XLogP2.57
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one (CID 175841517) is 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one is [C-]#[N+]C1=C(C)CC(C)(C)CC1=O.
What is the InChIKey of 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is LQWLHCNUWJHNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-5-10(2,3)6-8(12)9(7)11-4/h5-6H2,1-3H3.
What are the key properties of 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one?
2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 163.22 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 175841517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).