6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one

C13H14ClNO — CID 70664482

IUPAC6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
SMILESCC12CNCC1c1cccc(Cl)c1C(=O)C2
InChIInChI=1S/C13H14ClNO/c1-13-5-11(16)12-8(3-2-4-10(12)14)9(13)6-15-7-13/h2-4,9,15H,5-7H2,1H3
InChIKeyUKJXYUPIJDMQJU-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.62
Rot. Bonds

About 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one

6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one (PubChem CID 70664482) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one.

Molecular Properties

Compound Name6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
PubChem CID70664482
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
SMILESCC12CNCC1c1cccc(Cl)c1C(=O)C2
InChIInChI=1S/C13H14ClNO/c1-13-5-11(16)12-8(3-2-4-10(12)14)9(13)6-15-7-13/h2-4,9,15H,5-7H2,1H3
InChIKeyUKJXYUPIJDMQJU-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
CID 25231012
ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate
CID 77425070
7-chloro-3,3-dimethyl-2H-inden-1-one
CID 131111050
(3aS,9bS)-3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 70664700
(3aS,9bS)-3a-methyl-6-prop-1-enyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 123344212
(3aR,9bR)-3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 46909527
3a,4,6-trimethyl-1,2,3,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one;ethane
CID 143186094
(3aS,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 70664450
3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 70664557
3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 70664702
(3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 46909533
7-chloro-3-(1-methylcyclohexyl)-2,3-dihydro-1H-indole
CID 106985936

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one?
The IUPAC name of 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one (CID 70664482) is 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one.
What is the SMILES notation for 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one?
The canonical SMILES for 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one is CC12CNCC1c1cccc(Cl)c1C(=O)C2.
What is the InChIKey of 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one?
The InChIKey is UKJXYUPIJDMQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-13-5-11(16)12-8(3-2-4-10(12)14)9(13)6-15-7-13/h2-4,9,15H,5-7H2,1H3.
What are the key properties of 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one?
6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one has a molecular weight of 235.71 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one is sourced from PubChem (CID 70664482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).