7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole

C12H17NO — CID 176924704

IUPAC7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole
SMILESC1=C(OC2CCC2)C2=C(CC1)CNC2
InChIInChI=1S/C12H17NO/c1-3-9-7-13-8-11(9)12(6-1)14-10-4-2-5-10/h6,10,13H,1-5,7-8H2
InChIKeyLRBCKXDPOQEKGG-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.13
Rot. Bonds2

About 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole

7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole (PubChem CID 176924704) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole
PubChem CID176924704
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole
SMILESC1=C(OC2CCC2)C2=C(CC1)CNC2
InChIInChI=1S/C12H17NO/c1-3-9-7-13-8-11(9)12(6-1)14-10-4-2-5-10/h6,10,13H,1-5,7-8H2
InChIKeyLRBCKXDPOQEKGG-UHFFFAOYSA-N
XLogP2.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Molecular hydrogen;5-propan-2-yloxy-1,2,3,4,7,8-hexahydroisoquinoline
CID 176923381
7-propan-2-yloxy-2,3,4,5-tetrahydro-1H-isoindole
CID 176925071
5-Propan-2-yloxy-1,2,3,4,7,8-hexahydroisoquinoline
CID 176923382

Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole?
The IUPAC name of 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole (CID 176924704) is 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole.
What is the SMILES notation for 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole?
The canonical SMILES for 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole is C1=C(OC2CCC2)C2=C(CC1)CNC2.
What is the InChIKey of 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole?
The InChIKey is LRBCKXDPOQEKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-9-7-13-8-11(9)12(6-1)14-10-4-2-5-10/h6,10,13H,1-5,7-8H2.
What are the key properties of 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole?
7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole has a molecular weight of 191.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyloxy-2,3,4,5-tetrahydro-1H-isoindole is sourced from PubChem (CID 176924704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).