4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane

C10H16N2O — CID 176594387

IUPAC4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane
SMILES[C-]#[N+]C1CC2CC(CO1)N2C(C)C
InChIInChI=1S/C10H16N2O/c1-7(2)12-8-4-9(12)6-13-10(5-8)11-3/h7-10H,4-6H2,1-2H3
InChIKeyRBAUTAUQQLHLPC-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.50
Rot. Bonds1

About 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane

4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane (PubChem CID 176594387) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane.

Molecular Properties

Compound Name4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane
PubChem CID176594387
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane
SMILES[C-]#[N+]C1CC2CC(CO1)N2C(C)C
InChIInChI=1S/C10H16N2O/c1-7(2)12-8-4-9(12)6-13-10(5-8)11-3/h7-10H,4-6H2,1-2H3
InChIKeyRBAUTAUQQLHLPC-UHFFFAOYSA-N
XLogP1.50
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane?
The IUPAC name of 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane (CID 176594387) is 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane.
What is the SMILES notation for 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane?
The canonical SMILES for 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane is [C-]#[N+]C1CC2CC(CO1)N2C(C)C.
What is the InChIKey of 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane?
The InChIKey is RBAUTAUQQLHLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-7(2)12-8-4-9(12)6-13-10(5-8)11-3/h7-10H,4-6H2,1-2H3.
What are the key properties of 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane?
4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane has a molecular weight of 180.25 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane is sourced from PubChem (CID 176594387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).