6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one

C10H14NO+ — CID 135043684

IUPAC6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one
SMILESCC1(C)CC=C2C[CH+]CN2C1=O
InChIInChI=1S/C10H14NO/c1-10(2)6-5-8-4-3-7-11(8)9(10)12/h3,5H,4,6-7H2,1-2H3/q+1
InChIKeyNVBPODGSOVLGAP-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.74
Rot. Bonds

About 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one

6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one (PubChem CID 135043684) has the molecular formula C10H14NO+ and a molecular weight of 164.23 g/mol. Its IUPAC name is 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one.

Molecular Properties

Compound Name6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one
PubChem CID135043684
Molecular FormulaC10H14NO+
Molecular Weight164.23 g/mol
Exact Mass164.11
IUPAC Name6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one
SMILESCC1(C)CC=C2C[CH+]CN2C1=O
InChIInChI=1S/C10H14NO/c1-10(2)6-5-8-4-3-7-11(8)9(10)12/h3,5H,4,6-7H2,1-2H3/q+1
InChIKeyNVBPODGSOVLGAP-UHFFFAOYSA-N
XLogP1.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.74
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 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one?
The IUPAC name of 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one (CID 135043684) is 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one.
What is the SMILES notation for 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one?
The canonical SMILES for 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one is CC1(C)CC=C2C[CH+]CN2C1=O.
What is the InChIKey of 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one?
The InChIKey is NVBPODGSOVLGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO/c1-10(2)6-5-8-4-3-7-11(8)9(10)12/h3,5H,4,6-7H2,1-2H3/q+1.
What are the key properties of 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one?
6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one has a molecular weight of 164.23 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,2,3,7-tetrahydroindolizin-2-ylium-5-one is sourced from PubChem (CID 135043684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).