2-isocyanocyclohex-2-en-1-one

C7H7NO — CID 132595477

IUPAC2-isocyanocyclohex-2-en-1-one
SMILES[C-]#[N+]C1=CCCCC1=O
InChIInChI=1S/C7H7NO/c1-8-6-4-2-3-5-7(6)9/h4H,2-3,5H2
InChIKeyAPQUUJHAICSJGY-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.54
Rot. Bonds

About 2-isocyanocyclohex-2-en-1-one

2-isocyanocyclohex-2-en-1-one (PubChem CID 132595477) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-isocyanocyclohex-2-en-1-one.

Molecular Properties

Compound Name2-isocyanocyclohex-2-en-1-one
PubChem CID132595477
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name2-isocyanocyclohex-2-en-1-one
SMILES[C-]#[N+]C1=CCCCC1=O
InChIInChI=1S/C7H7NO/c1-8-6-4-2-3-5-7(6)9/h4H,2-3,5H2
InChIKeyAPQUUJHAICSJGY-UHFFFAOYSA-N
XLogP1.54
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.54
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-isocyanocyclohex-2-en-1-one?
The IUPAC name of 2-isocyanocyclohex-2-en-1-one (CID 132595477) is 2-isocyanocyclohex-2-en-1-one.
What is the SMILES notation for 2-isocyanocyclohex-2-en-1-one?
The canonical SMILES for 2-isocyanocyclohex-2-en-1-one is [C-]#[N+]C1=CCCCC1=O.
What is the InChIKey of 2-isocyanocyclohex-2-en-1-one?
The InChIKey is APQUUJHAICSJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-8-6-4-2-3-5-7(6)9/h4H,2-3,5H2.
What are the key properties of 2-isocyanocyclohex-2-en-1-one?
2-isocyanocyclohex-2-en-1-one has a molecular weight of 121.14 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanocyclohex-2-en-1-one is sourced from PubChem (CID 132595477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).