3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole

C13H17N — CID 20634344

IUPAC3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole
SMILESC=CC1=NCC2C=C(C)C(C)=C(C)C12
InChIInChI=1S/C13H17N/c1-5-12-13-10(4)9(3)8(2)6-11(13)7-14-12/h5-6,11,13H,1,7H2,2-4H3
InChIKeySIQFREPNLYGDMH-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.16
Rot. Bonds1

About 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole

3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole (PubChem CID 20634344) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole.

Molecular Properties

Compound Name3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole
PubChem CID20634344
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole
SMILESC=CC1=NCC2C=C(C)C(C)=C(C)C12
InChIInChI=1S/C13H17N/c1-5-12-13-10(4)9(3)8(2)6-11(13)7-14-12/h5-6,11,13H,1,7H2,2-4H3
InChIKeySIQFREPNLYGDMH-UHFFFAOYSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 6445873
CID 6445873
2H-1-Pyridine, 5-(1-butenyl)-3,4,6,7-tetrahydro-3-methyl-, hydrochloride, (E)-(+)-
CID 6445872
CID 101409054
CID 101409054
3-methyl-5-penta-1,3-dienyl-3,4-dihydro-2H-pyrrole
CID 162856209
Tetrahydro 3h cyclopenta[c]quinoline
CID 66841971
(3aR,9aS,9bS)-6,9a-dimethyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
CID 134983011
3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
CID 162856210
5-[(E)-but-1-enyl]-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine
CID 162980508
(3aS,9aR,9bR)-6,9a-dimethyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
CID 10965517
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
7-methyl-7H-indole
CID 20381758

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole?
The IUPAC name of 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole (CID 20634344) is 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole.
What is the SMILES notation for 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole?
The canonical SMILES for 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole is C=CC1=NCC2C=C(C)C(C)=C(C)C12.
What is the InChIKey of 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole?
The InChIKey is SIQFREPNLYGDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-5-12-13-10(4)9(3)8(2)6-11(13)7-14-12/h5-6,11,13H,1,7H2,2-4H3.
What are the key properties of 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole?
3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole has a molecular weight of 187.29 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole is sourced from PubChem (CID 20634344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).