2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole

C12H17N — CID 89169736

IUPAC2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole
SMILESCn1cc2c(c1)CC1CCCC1C2
InChIInChI=1S/C12H17N/c1-13-7-11-5-9-3-2-4-10(9)6-12(11)8-13/h7-10H,2-6H2,1H3
InChIKeyLTGBZBXEHTYNNY-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.54
Rot. Bonds

About 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole

2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole (PubChem CID 89169736) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole.

Molecular Properties

Compound Name2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole
PubChem CID89169736
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole
SMILESCn1cc2c(c1)CC1CCCC1C2
InChIInChI=1S/C12H17N/c1-13-7-11-5-9-3-2-4-10(9)6-12(11)8-13/h7-10H,2-6H2,1H3
InChIKeyLTGBZBXEHTYNNY-UHFFFAOYSA-N
XLogP2.54
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole?
The IUPAC name of 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole (CID 89169736) is 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole.
What is the SMILES notation for 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole?
The canonical SMILES for 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole is Cn1cc2c(c1)CC1CCCC1C2.
What is the InChIKey of 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole?
The InChIKey is LTGBZBXEHTYNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-13-7-11-5-9-3-2-4-10(9)6-12(11)8-13/h7-10H,2-6H2,1H3.
What are the key properties of 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole?
2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole has a molecular weight of 175.28 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4a,5,6,7,7a,8-hexahydro-4H-cyclopenta[f]isoindole is sourced from PubChem (CID 89169736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).