2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione

C16H19NO3 — CID 64911474

IUPAC2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CC1CCCCC1O)C2=O
InChIInChI=1S/C16H19NO3/c1-10-6-7-12-13(8-10)16(20)17(15(12)19)9-11-4-2-3-5-14(11)18/h6-8,11,14,18H,2-5,9H2,1H3
InChIKeyDEFYOLXTKYXENN-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.14
Rot. Bonds2

About 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione

2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione (PubChem CID 64911474) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione
PubChem CID64911474
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CC1CCCCC1O)C2=O
InChIInChI=1S/C16H19NO3/c1-10-6-7-12-13(8-10)16(20)17(15(12)19)9-11-4-2-3-5-14(11)18/h6-8,11,14,18H,2-5,9H2,1H3
InChIKeyDEFYOLXTKYXENN-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxycyclohexyl)methyl]-3-methylideneisoindol-1-one
CID 64911476
5-methyl-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192239
2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione
CID 55806517
2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119374064
5-methyl-2-(2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 23733624
N-(2-amino-1-cyclohexylethyl)-2-(5-methyl-1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 119589977
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
2-(2-hydroxypropyl)-5-methylisoindole-1,3-dione
CID 61208292
2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione
CID 65121463
2-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride
CID 119410513
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
N-hydroxy-2-(5-methyl-1,3-dioxoisoindol-2-yl)-2-tritioacetamide
CID 58412749

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione (CID 64911474) is 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CC1CCCCC1O)C2=O.
What is the InChIKey of 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione?
The InChIKey is DEFYOLXTKYXENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-6-7-12-13(8-10)16(20)17(15(12)19)9-11-4-2-3-5-14(11)18/h6-8,11,14,18H,2-5,9H2,1H3.
What are the key properties of 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione?
2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione has a molecular weight of 273.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 64911474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).