2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one

C14H17NO3 — CID 107866906

IUPAC2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1C(CC)(CO)CO
InChIInChI=1S/C14H17NO3/c1-3-14(8-16,9-17)15-10(2)11-6-4-5-7-12(11)13(15)18/h4-7,16-17H,2-3,8-9H2,1H3
InChIKeyCTSIYVRBRQAFCD-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.25
Rot. Bonds4

About 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one

2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one (PubChem CID 107866906) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one
PubChem CID107866906
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1C(CC)(CO)CO
InChIInChI=1S/C14H17NO3/c1-3-14(8-16,9-17)15-10(2)11-6-4-5-7-12(11)13(15)18/h4-7,16-17H,2-3,8-9H2,1H3
InChIKeyCTSIYVRBRQAFCD-UHFFFAOYSA-N
XLogP1.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxy-2-phenylpropan-2-yl)isoindole-1,3-dione
CID 105059304
2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-methylpropanoic acid
CID 57007568
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal
CID 177398332
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 102145089
N-(1-hydroxy-3-methylpentan-3-yl)-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 110002043
2-(3-hydroxy-2,3-dimethylbutan-2-yl)isoindole-1,3-dione
CID 59102632
2-(4-methylheptan-4-yl)isoindole-1,3-dione
CID 163719982
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
2-(5-hydroxypentyl)-3-methylideneisoindol-1-one
CID 107319609
2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione
CID 12968542
2-[(2R)-3,3-dimethylpentan-2-yl]isoindole-1,3-dione
CID 134419364

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one (CID 107866906) is 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1C(CC)(CO)CO.
What is the InChIKey of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one?
The InChIKey is CTSIYVRBRQAFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-14(8-16,9-17)15-10(2)11-6-4-5-7-12(11)13(15)18/h4-7,16-17H,2-3,8-9H2,1H3.
What are the key properties of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one?
2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one has a molecular weight of 247.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 107866906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).