3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one

C9H11NO — CID 20734599

IUPAC3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one
SMILESC=C1NC(=O)C2CC=CCC12
InChIInChI=1S/C9H11NO/c1-6-7-4-2-3-5-8(7)9(11)10-6/h2-3,7-8H,1,4-5H2,(H,10,11)
InChIKeyXWOIUAZBJHQZDN-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.21
Rot. Bonds

About 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one

3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one (PubChem CID 20734599) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one
PubChem CID20734599
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one
SMILESC=C1NC(=O)C2CC=CCC12
InChIInChI=1S/C9H11NO/c1-6-7-4-2-3-5-8(7)9(11)10-6/h2-3,7-8H,1,4-5H2,(H,10,11)
InChIKeyXWOIUAZBJHQZDN-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
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 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The IUPAC name of 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one (CID 20734599) is 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one.
What is the SMILES notation for 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The canonical SMILES for 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one is C=C1NC(=O)C2CC=CCC12.
What is the InChIKey of 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The InChIKey is XWOIUAZBJHQZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-7-4-2-3-5-8(7)9(11)10-6/h2-3,7-8H,1,4-5H2,(H,10,11).
What are the key properties of 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-3a,4,7,7a-tetrahydroisoindol-1-one is sourced from PubChem (CID 20734599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).