1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene

C10H17N — CID 154721477

IUPAC1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene
SMILESCC(C)C1=CCC2(C)NC2C1
InChIInChI=1S/C10H17N/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4,7,9,11H,5-6H2,1-3H3
InChIKeyXJHOEVRCOPACDC-UHFFFAOYSA-N
MW151.25 g/mol
LogP2.09
Rot. Bonds1

About 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene

1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 154721477) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID154721477
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene
SMILESCC(C)C1=CCC2(C)NC2C1
InChIInChI=1S/C10H17N/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4,7,9,11H,5-6H2,1-3H3
InChIKeyXJHOEVRCOPACDC-UHFFFAOYSA-N
XLogP2.09
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene (CID 154721477) is 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene is CC(C)C1=CCC2(C)NC2C1.
What is the InChIKey of 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is XJHOEVRCOPACDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4,7,9,11H,5-6H2,1-3H3.
What are the key properties of 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene?
1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 151.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 154721477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).