2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol

C13H21NO2 — CID 57104896

IUPAC2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCCCCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H21NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h15-16H,2-9H2,1H3
InChIKeyABONRNQCQIAHRW-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.97
Rot. Bonds4

About 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol

2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 57104896) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID57104896
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCCCCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H21NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h15-16H,2-9H2,1H3
InChIKeyABONRNQCQIAHRW-UHFFFAOYSA-N
XLogP2.97
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrahydro-2H-isoindole-1,3-diol
CID 53631539
2-(7-Fluoro-2,3-dihydroquinoxalin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 135626213
2-Methyl-2H-isoindole-1,3-diol
CID 11480341
2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-[6-[6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexylamino]hexyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53634025
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-[[2-(Chloromethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53720873
2-(4-Bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53721158
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 57104896) is 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol is CCCCCn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is ABONRNQCQIAHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h15-16H,2-9H2,1H3.
What are the key properties of 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 223.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 57104896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).