5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one

C12H16N2O3 — CID 171858178

IUPAC5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one
SMILESCNCC(O)C(O)c1ccc2c(c1)CNC2=O
InChIInChI=1S/C12H16N2O3/c1-13-6-10(15)11(16)7-2-3-9-8(4-7)5-14-12(9)17/h2-4,10-11,13,15-16H,5-6H2,1H3,(H,14,17)
InChIKeyWOKXARPMDRBDBH-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.46
Rot. Bonds4

About 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one

5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one (PubChem CID 171858178) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one
PubChem CID171858178
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one
SMILESCNCC(O)C(O)c1ccc2c(c1)CNC2=O
InChIInChI=1S/C12H16N2O3/c1-13-6-10(15)11(16)7-2-3-9-8(4-7)5-14-12(9)17/h2-4,10-11,13,15-16H,5-6H2,1H3,(H,14,17)
InChIKeyWOKXARPMDRBDBH-UHFFFAOYSA-N
XLogP-0.46
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide
CID 171899410
5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one
CID 171858141
2-[1,2-dihydroxy-3-(methylamino)propyl]fluoren-9-one
CID 171858964
benzyl N-[2,3-dihydroxy-3-(3-oxo-1,2-dihydroisoindol-5-yl)propyl]carbamate
CID 171856157
2-methyl-5-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-2,3-dihydroisoindol-1-one
CID 165015366
1-(6-methoxynaphthalen-2-yl)-3-(methylamino)propane-1,2-diol
CID 171858748
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
2,3-dihydroxy-3-(3-oxo-1,2-dihydroisoindol-5-yl)propanoic acid
CID 170824195
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859158
3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
CID 171857392
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857811

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one (CID 171858178) is 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one is CNCC(O)C(O)c1ccc2c(c1)CNC2=O.
What is the InChIKey of 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one?
The InChIKey is WOKXARPMDRBDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-6-10(15)11(16)7-2-3-9-8(4-7)5-14-12(9)17/h2-4,10-11,13,15-16H,5-6H2,1H3,(H,14,17).
What are the key properties of 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one?
5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one has a molecular weight of 236.27 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171858178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).