2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid

C10H11NO4 — CID 54102226

IUPAC2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid
SMILESO=C(O)Cn1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C10H11NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1,3,14-15H,2,4-5H2,(H,12,13)
InChIKeyNBHFNXJOXBDMIE-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.94
Rot. Bonds2

About 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid

2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid (PubChem CID 54102226) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid
PubChem CID54102226
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid
SMILESO=C(O)Cn1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C10H11NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1,3,14-15H,2,4-5H2,(H,12,13)
InChIKeyNBHFNXJOXBDMIE-UHFFFAOYSA-N
XLogP0.94
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 90955466
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
2-(Oxiran-2-ylmethyl)-4,5-dihydroisoindole-1,3-diol
CID 53713007
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
2-(4-Bromobutyl)-4,7-dihydroisoindole-1,3-diol
CID 53761947
2-(2-Hydroxyethyl)-4,5-dihydroisoindole-1,3-diol
CID 53818602
2-Prop-2-ynyl-4,5-dihydroisoindole-1,3-diol
CID 53839004
2-(Bromomethyl)-4,7-dihydroisoindole-1,3-diol
CID 53858622
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
2-(5-Aminopentyl)-4,7-dihydroisoindole-1,3-diol
CID 53881224

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid?
The IUPAC name of 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid (CID 54102226) is 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid is O=C(O)Cn1c(O)c2c(c1O)CCC=C2.
What is the InChIKey of 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid?
The InChIKey is NBHFNXJOXBDMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1,3,14-15H,2,4-5H2,(H,12,13).
What are the key properties of 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid?
2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid has a molecular weight of 209.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid is sourced from PubChem (CID 54102226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).