2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one

C12H11NO — CID 155882900

IUPAC2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one
SMILESO=C1NCC2CC=c3ccccc3=C12
InChIInChI=1S/C12H11NO/c14-12-11-9(7-13-12)6-5-8-3-1-2-4-10(8)11/h1-5,9H,6-7H2,(H,13,14)
InChIKeyXHTSCYFZVVZCOF-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.23
Rot. Bonds

About 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one

2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one (PubChem CID 155882900) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one.

Molecular Properties

Compound Name2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one
PubChem CID155882900
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one
SMILESO=C1NCC2CC=c3ccccc3=C12
InChIInChI=1S/C12H11NO/c14-12-11-9(7-13-12)6-5-8-3-1-2-4-10(8)11/h1-5,9H,6-7H2,(H,13,14)
InChIKeyXHTSCYFZVVZCOF-UHFFFAOYSA-N
XLogP-0.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3a-Dihydro-1H-indol-2(7aH)-one
CID 19985899
Hexahydro-1h-isoindolone
CID 55287895
Tetrahydroisoquinolinone
CID 66591041
Tetrahydro-3(2h)-isoquinolinone
CID 66922432
Tetrahydroisoindolone
CID 90954841
5-(Trifluoromethyl)-1,3,3a,7a-tetrahydroindol-2-one
CID 68402594
5-Fluoro-1,3,3a,7a-tetrahydroindol-2-one
CID 68402696
6-Fluoro-2,3,7,7a-tetrahydroisoindol-1-one
CID 117913607
Tetrahydropyridoisoindolone
CID 168499515
(3Z)-3-ethylidene-4,5,6,7-tetramethyl-3a,7a-dihydro-1H-indol-2-one
CID 20664786
3-(Pyrrolidin-3-yl)pyridin-2-ol
CID 22104921
5-Propan-2-yl-1,3,3a,7a-tetrahydroindol-2-one
CID 58101925

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one?
The IUPAC name of 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one (CID 155882900) is 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one.
What is the SMILES notation for 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one?
The canonical SMILES for 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one is O=C1NCC2CC=c3ccccc3=C12.
What is the InChIKey of 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one?
The InChIKey is XHTSCYFZVVZCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c14-12-11-9(7-13-12)6-5-8-3-1-2-4-10(8)11/h1-5,9H,6-7H2,(H,13,14).
What are the key properties of 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one?
2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one has a molecular weight of 185.23 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydrobenzo[g]isoindol-1-one is sourced from PubChem (CID 155882900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).