2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C15H16ClNO2 — CID 90775079

IUPAC2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCc1cc(-n2c(O)c3c(c2O)CCCC3)ccc1Cl
InChIInChI=1S/C15H16ClNO2/c1-9-8-10(6-7-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8,18-19H,2-5H2,1H3
InChIKeyJJJGGQFAOVIZKB-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.73
Rot. Bonds1

About 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 90775079) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID90775079
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCc1cc(-n2c(O)c3c(c2O)CCCC3)ccc1Cl
InChIInChI=1S/C15H16ClNO2/c1-9-8-10(6-7-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8,18-19H,2-5H2,1H3
InChIKeyJJJGGQFAOVIZKB-UHFFFAOYSA-N
XLogP3.73
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 90775079) is 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is Cc1cc(-n2c(O)c3c(c2O)CCCC3)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is JJJGGQFAOVIZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-9-8-10(6-7-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8,18-19H,2-5H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 277.75 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 90775079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).