6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one

C13H17NO2 — CID 157010749

IUPAC6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one
SMILESCc1cc(CCCO)cc2c1CN(C)C2=O
InChIInChI=1S/C13H17NO2/c1-9-6-10(4-3-5-15)7-11-12(9)8-14(2)13(11)16/h6-7,15H,3-5,8H2,1-2H3
InChIKeyPHPIADWJBZVJDO-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.51
Rot. Bonds3

About 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one

6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one (PubChem CID 157010749) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one
PubChem CID157010749
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one
SMILESCc1cc(CCCO)cc2c1CN(C)C2=O
InChIInChI=1S/C13H17NO2/c1-9-6-10(4-3-5-15)7-11-12(9)8-14(2)13(11)16/h6-7,15H,3-5,8H2,1-2H3
InChIKeyPHPIADWJBZVJDO-UHFFFAOYSA-N
XLogP1.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one?
The IUPAC name of 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one (CID 157010749) is 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one is Cc1cc(CCCO)cc2c1CN(C)C2=O.
What is the InChIKey of 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one?
The InChIKey is PHPIADWJBZVJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-6-10(4-3-5-15)7-11-12(9)8-14(2)13(11)16/h6-7,15H,3-5,8H2,1-2H3.
What are the key properties of 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one?
6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one has a molecular weight of 219.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-2,4-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 157010749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).