1,2,3,7a-tetrahydroisoindol-3a-ylmethanol

C9H13NO — CID 22377476

IUPAC1,2,3,7a-tetrahydroisoindol-3a-ylmethanol
SMILESOCC12C=CC=CC1CNC2
InChIInChI=1S/C9H13NO/c11-7-9-4-2-1-3-8(9)5-10-6-9/h1-4,8,10-11H,5-7H2
InChIKeyYDBFMABYVXFWEX-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.31
Rot. Bonds1

About 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol

1,2,3,7a-tetrahydroisoindol-3a-ylmethanol (PubChem CID 22377476) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol.

Molecular Properties

Compound Name1,2,3,7a-tetrahydroisoindol-3a-ylmethanol
PubChem CID22377476
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1,2,3,7a-tetrahydroisoindol-3a-ylmethanol
SMILESOCC12C=CC=CC1CNC2
InChIInChI=1S/C9H13NO/c11-7-9-4-2-1-3-8(9)5-10-6-9/h1-4,8,10-11H,5-7H2
InChIKeyYDBFMABYVXFWEX-UHFFFAOYSA-N
XLogP0.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 143352286
CID 143352286
CID 152743637
CID 152743637
CID 143352287
CID 143352287

Frequently Asked Questions

What is the IUPAC name of 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol?
The IUPAC name of 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol (CID 22377476) is 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol.
What is the SMILES notation for 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol?
The canonical SMILES for 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol is OCC12C=CC=CC1CNC2.
What is the InChIKey of 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol?
The InChIKey is YDBFMABYVXFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-7-9-4-2-1-3-8(9)5-10-6-9/h1-4,8,10-11H,5-7H2.
What are the key properties of 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol?
1,2,3,7a-tetrahydroisoindol-3a-ylmethanol has a molecular weight of 151.21 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,7a-tetrahydroisoindol-3a-ylmethanol is sourced from PubChem (CID 22377476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).