2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one

C13H19NO — CID 89417427

IUPAC2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one
SMILESC=C1C2CC=CCC2C(=O)N1C(C)(C)C
InChIInChI=1S/C13H19NO/c1-9-10-7-5-6-8-11(10)12(15)14(9)13(2,3)4/h5-6,10-11H,1,7-8H2,2-4H3
InChIKeyPCQPIMKOIJYHTQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.72
Rot. Bonds

About 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one

2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one (PubChem CID 89417427) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one
PubChem CID89417427
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one
SMILESC=C1C2CC=CCC2C(=O)N1C(C)(C)C
InChIInChI=1S/C13H19NO/c1-9-10-7-5-6-8-11(10)12(15)14(9)13(2,3)4/h5-6,10-11H,1,7-8H2,2-4H3
InChIKeyPCQPIMKOIJYHTQ-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The IUPAC name of 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one (CID 89417427) is 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one.
What is the SMILES notation for 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The canonical SMILES for 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one is C=C1C2CC=CCC2C(=O)N1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The InChIKey is PCQPIMKOIJYHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-9-10-7-5-6-8-11(10)12(15)14(9)13(2,3)4/h5-6,10-11H,1,7-8H2,2-4H3.
What are the key properties of 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one is sourced from PubChem (CID 89417427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).