3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane

C13H19NO3 — CID 90770318

IUPAC3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
SMILESCC.CN1C(=O)c2ccccc2C1(CO)CO
InChIInChI=1S/C11H13NO3.C2H6/c1-12-10(15)8-4-2-3-5-9(8)11(12,6-13)7-14;1-2/h2-5,13-14H,6-7H2,1H3;1-2H3
InChIKeyWPMSILRRIHGEQT-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.98
Rot. Bonds2

About 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane

3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane (PubChem CID 90770318) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
PubChem CID90770318
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
SMILESCC.CN1C(=O)c2ccccc2C1(CO)CO
InChIInChI=1S/C11H13NO3.C2H6/c1-12-10(15)8-4-2-3-5-9(8)11(12,6-13)7-14;1-2/h2-5,13-14H,6-7H2,1H3;1-2H3
InChIKeyWPMSILRRIHGEQT-UHFFFAOYSA-N
XLogP0.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 91105211
1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470150
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
3-hydroxy-2-methyl-3-(phenoxymethyl)isoindol-1-one
CID 86053529
3-(1-hydroxybutyl)-2,3-dimethylisoindol-1-one
CID 11139029
(3R)-3-[(4-fluorophenyl)methyl]-3-hydroxy-2-methylisoindol-1-one
CID 139196663
2-butyl-3-hydroxy-3-phenylisoindol-1-one
CID 4086644
2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one
CID 14592326
2-(diethylamino)-3-hydroxy-3-phenylisoindol-1-one
CID 5121880
(3S)-3-hydroxy-3-phenyl-2-(trimethylsilylmethyl)isoindol-1-one
CID 124628887
1-hydroxy-3-methyl-1-phenyl-2,3-benzoxazin-4-one
CID 56695228

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane?
The IUPAC name of 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane (CID 90770318) is 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane.
What is the SMILES notation for 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane?
The canonical SMILES for 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane is CC.CN1C(=O)c2ccccc2C1(CO)CO.
What is the InChIKey of 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane?
The InChIKey is WPMSILRRIHGEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C2H6/c1-12-10(15)8-4-2-3-5-9(8)11(12,6-13)7-14;1-2/h2-5,13-14H,6-7H2,1H3;1-2H3.
What are the key properties of 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane?
3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane has a molecular weight of 237.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane is sourced from PubChem (CID 90770318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).