3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one

C14H19NO2 — CID 11139029

IUPAC3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one
SMILESCCCC(O)C1(C)c2ccccc2C(=O)N1C
InChIInChI=1S/C14H19NO2/c1-4-7-12(16)14(2)11-9-6-5-8-10(11)13(17)15(14)3/h5-6,8-9,12,16H,4,7H2,1-3H3
InChIKeyHWDPPCKKAKUKJR-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.15
Rot. Bonds3

About 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one

3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one (PubChem CID 11139029) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one
PubChem CID11139029
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one
SMILESCCCC(O)C1(C)c2ccccc2C(=O)N1C
InChIInChI=1S/C14H19NO2/c1-4-7-12(16)14(2)11-9-6-5-8-10(11)13(17)15(14)3/h5-6,8-9,12,16H,4,7H2,1-3H3
InChIKeyHWDPPCKKAKUKJR-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one?
The IUPAC name of 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one (CID 11139029) is 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one.
What is the SMILES notation for 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one?
The canonical SMILES for 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one is CCCC(O)C1(C)c2ccccc2C(=O)N1C.
What is the InChIKey of 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one?
The InChIKey is HWDPPCKKAKUKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-7-12(16)14(2)11-9-6-5-8-10(11)13(17)15(14)3/h5-6,8-9,12,16H,4,7H2,1-3H3.
What are the key properties of 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one?
3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one is sourced from PubChem (CID 11139029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).