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

C9H13N — CID 159211631

IUPAC5-methyl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC1CCC2=C(C=NC2)C1
InChIInChI=1S/C9H13N/c1-7-2-3-8-5-10-6-9(8)4-7/h6-7H,2-5H2,1H3
InChIKeyOXBLTWZLDPSUNN-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

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

5-methyl-4,5,6,7-tetrahydro-1H-isoindole (PubChem CID 159211631) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 5-methyl-4,5,6,7-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name5-methyl-4,5,6,7-tetrahydro-1H-isoindole
PubChem CID159211631
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name5-methyl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC1CCC2=C(C=NC2)C1
InChIInChI=1S/C9H13N/c1-7-2-3-8-5-10-6-9(8)4-7/h6-7H,2-5H2,1H3
InChIKeyOXBLTWZLDPSUNN-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,6,7,7a-tetrahydro-1H-isoindole
CID 53791560
5-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
CID 58394682
5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 58394762
7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 67124117
5-ethyl-4,5,6,7-tetrahydro-3H-indole
CID 68040987
5-methyl-4,5,6,7-tetrahydro-3H-indole
CID 70571864
5-methyl-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine
CID 89185960
4-ethyl-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine
CID 89509274
1-(5-ethyl-2-methylcyclohexen-1-yl)-N-propylmethanimine
CID 89623742
5-Methyl-3,4-di(propan-2-yl)-2,3-dihydropyridine
CID 123369350
3-Ethyl-5-methyl-4-propan-2-yl-2,3-dihydropyridine
CID 123632856
(3Z)-3-ethylidene-3a,4,5,6,7,7a-hexahydroindole
CID 123849359

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,5,6,7-tetrahydro-1H-isoindole?
The IUPAC name of 5-methyl-4,5,6,7-tetrahydro-1H-isoindole (CID 159211631) is 5-methyl-4,5,6,7-tetrahydro-1H-isoindole.
What is the SMILES notation for 5-methyl-4,5,6,7-tetrahydro-1H-isoindole?
The canonical SMILES for 5-methyl-4,5,6,7-tetrahydro-1H-isoindole is CC1CCC2=C(C=NC2)C1.
What is the InChIKey of 5-methyl-4,5,6,7-tetrahydro-1H-isoindole?
The InChIKey is OXBLTWZLDPSUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-2-3-8-5-10-6-9(8)4-7/h6-7H,2-5H2,1H3.
What are the key properties of 5-methyl-4,5,6,7-tetrahydro-1H-isoindole?
5-methyl-4,5,6,7-tetrahydro-1H-isoindole has a molecular weight of 135.21 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,5,6,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 159211631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).