3-methyl-4,5,6,7-tetrahydro-1H-isoindole

C9H13N — CID 20608510

IUPAC3-methyl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC1=NCC2=C1CCCC2
InChIInChI=1S/C9H13N/c1-7-9-5-3-2-4-8(9)6-10-7/h2-6H2,1H3
InChIKeyOYXBRWKVOIAUJP-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.33
Rot. Bonds

About 3-methyl-4,5,6,7-tetrahydro-1H-isoindole

3-methyl-4,5,6,7-tetrahydro-1H-isoindole (PubChem CID 20608510) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydro-1H-isoindole
PubChem CID20608510
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-methyl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC1=NCC2=C1CCCC2
InChIInChI=1S/C9H13N/c1-7-9-5-3-2-4-8(9)6-10-7/h2-6H2,1H3
InChIKeyOYXBRWKVOIAUJP-UHFFFAOYSA-N
XLogP2.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Ethyl-4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrole
CID 13272518
6-[(E)-but-2-en-2-yl]-2,3,4,5-tetrahydropyridine
CID 135038641
(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole
CID 101476035
5-Methyl-3-propan-2-ylidene-2,4-dihydropyrrole
CID 13017224
3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
CID 20604071
3,5,7-trimethyl-4,6-dihydro-1H-cyclopenta[c]pyridine
CID 20647160
3,5,6-trimethyl-4,7-dihydro-1H-cyclopenta[c]pyridine
CID 20647161
3,6,7-trimethyl-4,5-dihydro-1H-cyclopenta[c]pyridine
CID 20647168
3-methyl-4,5,6,7,8,9-hexahydro-2H-cycloocta[b]pyrrole
CID 20674236
N,2,3-trimethylcyclohex-2-en-1-imine
CID 21303745
2-methyl-4,5,6,7-tetrahydro-3H-indole
CID 23558734
3-Methyl-1,4,5,6,7,8-hexahydroisoquinoline
CID 23558738

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1H-isoindole?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1H-isoindole (CID 20608510) is 3-methyl-4,5,6,7-tetrahydro-1H-isoindole.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydro-1H-isoindole?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydro-1H-isoindole is CC1=NCC2=C1CCCC2.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydro-1H-isoindole?
The InChIKey is OYXBRWKVOIAUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-9-5-3-2-4-8(9)6-10-7/h2-6H2,1H3.
What are the key properties of 3-methyl-4,5,6,7-tetrahydro-1H-isoindole?
3-methyl-4,5,6,7-tetrahydro-1H-isoindole has a molecular weight of 135.21 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 20608510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).