3-isocyano-5-methylidenepiperidine

C7H10N2 — CID 91011946

IUPAC3-isocyano-5-methylidenepiperidine
SMILES[C-]#[N+]C1CNCC(=C)C1
InChIInChI=1S/C7H10N2/c1-6-3-7(8-2)5-9-4-6/h7,9H,1,3-5H2
InChIKeySBQGJOHHVRSQGG-UHFFFAOYSA-N
MW122.17 g/mol
LogP0.82
Rot. Bonds

About 3-isocyano-5-methylidenepiperidine

3-isocyano-5-methylidenepiperidine (PubChem CID 91011946) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 3-isocyano-5-methylidenepiperidine.

Molecular Properties

Compound Name3-isocyano-5-methylidenepiperidine
PubChem CID91011946
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name3-isocyano-5-methylidenepiperidine
SMILES[C-]#[N+]C1CNCC(=C)C1
InChIInChI=1S/C7H10N2/c1-6-3-7(8-2)5-9-4-6/h7,9H,1,3-5H2
InChIKeySBQGJOHHVRSQGG-UHFFFAOYSA-N
XLogP0.82
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-methylidenepiperidine?
The IUPAC name of 3-isocyano-5-methylidenepiperidine (CID 91011946) is 3-isocyano-5-methylidenepiperidine.
What is the SMILES notation for 3-isocyano-5-methylidenepiperidine?
The canonical SMILES for 3-isocyano-5-methylidenepiperidine is [C-]#[N+]C1CNCC(=C)C1.
What is the InChIKey of 3-isocyano-5-methylidenepiperidine?
The InChIKey is SBQGJOHHVRSQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2/c1-6-3-7(8-2)5-9-4-6/h7,9H,1,3-5H2.
What are the key properties of 3-isocyano-5-methylidenepiperidine?
3-isocyano-5-methylidenepiperidine has a molecular weight of 122.17 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-methylidenepiperidine is sourced from PubChem (CID 91011946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).