1-cyclobutyl-2H-isoindole

C12H13N — CID 91199421

IUPAC1-cyclobutyl-2H-isoindole
SMILESc1ccc2c(C3CCC3)[nH]cc2c1
InChIInChI=1S/C12H13N/c1-2-7-11-10(4-1)8-13-12(11)9-5-3-6-9/h1-2,4,7-9,13H,3,5-6H2
InChIKeyILNRIFDIXBJAMC-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.44
Rot. Bonds1

About 1-cyclobutyl-2H-isoindole

1-cyclobutyl-2H-isoindole (PubChem CID 91199421) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-cyclobutyl-2H-isoindole.

Molecular Properties

Compound Name1-cyclobutyl-2H-isoindole
PubChem CID91199421
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name1-cyclobutyl-2H-isoindole
SMILESc1ccc2c(C3CCC3)[nH]cc2c1
InChIInChI=1S/C12H13N/c1-2-7-11-10(4-1)8-13-12(11)9-5-3-6-9/h1-2,4,7-9,13H,3,5-6H2
InChIKeyILNRIFDIXBJAMC-UHFFFAOYSA-N
XLogP3.44
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

2-cyclobutyl-3-methyl-1H-indole
CID 91217757
1-cyclododecyl-3-methyl-2H-isoindole
CID 173177234
CID 175029736
CID 175029736
1-[4-(2H-isoindol-1-yl)phenyl]-2H-isoindole
CID 57226525
2-cyclononyl-3-methyl-1H-indole
CID 173177369
3-cyclopentylphenanthrene
CID 173264329
1-ethynyl-2H-isoindole
CID 173155930
2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine
CID 174618677
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;naphthalene
CID 159909847
2-cyclohexyl-1H-indole
CID 607977
(3-oxo-2H-isoquinolin-4-yl)boronic acid
CID 162391463
2-cyclopentylnaphthalene-1-thiol
CID 67281948

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2H-isoindole?
The IUPAC name of 1-cyclobutyl-2H-isoindole (CID 91199421) is 1-cyclobutyl-2H-isoindole.
What is the SMILES notation for 1-cyclobutyl-2H-isoindole?
The canonical SMILES for 1-cyclobutyl-2H-isoindole is c1ccc2c(C3CCC3)[nH]cc2c1.
What is the InChIKey of 1-cyclobutyl-2H-isoindole?
The InChIKey is ILNRIFDIXBJAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-7-11-10(4-1)8-13-12(11)9-5-3-6-9/h1-2,4,7-9,13H,3,5-6H2.
What are the key properties of 1-cyclobutyl-2H-isoindole?
1-cyclobutyl-2H-isoindole has a molecular weight of 171.24 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2H-isoindole is sourced from PubChem (CID 91199421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).