4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one

C9H11NO — CID 146179537

IUPAC4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one
SMILESCC1=CC=CC2C(=O)NCC12
InChIInChI=1S/C9H11NO/c1-6-3-2-4-7-8(6)5-10-9(7)11/h2-4,7-8H,5H2,1H3,(H,10,11)
InChIKeyIBNWRPNWMXQSAB-UHFFFAOYSA-N
MW149.19 g/mol
LogP0.86
Rot. Bonds

About 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one

4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one (PubChem CID 146179537) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one
PubChem CID146179537
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one
SMILESCC1=CC=CC2C(=O)NCC12
InChIInChI=1S/C9H11NO/c1-6-3-2-4-7-8(6)5-10-9(7)11/h2-4,7-8H,5H2,1H3,(H,10,11)
InChIKeyIBNWRPNWMXQSAB-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3a-Dihydro-1H-indol-2(7aH)-one
CID 19985899
Tetrahydroisoindolone
CID 90954841
3-fluoro-3,4-dimethyl-7,7a-dihydro-1H-indol-2-one
CID 68312183
5-(Trifluoromethyl)-1,3,3a,7a-tetrahydroindol-2-one
CID 68402594
5-Fluoro-1,3,3a,7a-tetrahydroindol-2-one
CID 68402696
4-[3-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
CID 70944569
6-Fluoro-2,3,7,7a-tetrahydroisoindol-1-one
CID 117913607
4-(3,4-Difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one
CID 135307211
(4R)-4-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
CID 156255203
(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 162729119
5-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-methylpyrrolidin-2-one
CID 164090745
(3R)-7-fluoro-3-methyl-3-propan-2-yl-3a,7a-dihydro-1H-indol-2-one
CID 166845584

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one?
The IUPAC name of 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one (CID 146179537) is 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one.
What is the SMILES notation for 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one?
The canonical SMILES for 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one is CC1=CC=CC2C(=O)NCC12.
What is the InChIKey of 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one?
The InChIKey is IBNWRPNWMXQSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-3-2-4-7-8(6)5-10-9(7)11/h2-4,7-8H,5H2,1H3,(H,10,11).
What are the key properties of 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one?
4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one has a molecular weight of 149.19 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,3a,7a-tetrahydroisoindol-1-one is sourced from PubChem (CID 146179537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).