(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C10H13NO3 — CID 98050631

IUPAC(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCO
InChIInChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-2,7-8,12H,3-6H2/t7-,8-/m1/s1
InChIKeyMRADHZSVGNCOQU-HTQZYQBOSA-N
MW195.22 g/mol
LogP-0.07
Rot. Bonds2

About (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98050631) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98050631
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCO
InChIInChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-2,7-8,12H,3-6H2/t7-,8-/m1/s1
InChIKeyMRADHZSVGNCOQU-HTQZYQBOSA-N
XLogP-0.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2047047
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62269860
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide
CID 8835248
2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 113294587
2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104743765
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62662883
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13184973
bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 18779252

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98050631) is (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCO.
What is the InChIKey of (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MRADHZSVGNCOQU-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-2,7-8,12H,3-6H2/t7-,8-/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98050631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).