N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

C11H14N2O3 — CID 135080668

IUPACN-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCC(=O)NC1C=CC[C@@H]2C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C11H14N2O3/c1-6(14)12-8-5-3-4-7-9(8)11(16)13(2)10(7)15/h3,5,7-9H,4H2,1-2H3,(H,12,14)/t7-,8?,9-/m0/s1
InChIKeyWLAUQFJZSXSGIE-SMOXQLQSSA-N
MW222.24 g/mol
LogP-0.32
Rot. Bonds1

About N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (PubChem CID 135080668) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
PubChem CID135080668
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC NameN-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCC(=O)NC1C=CC[C@@H]2C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C11H14N2O3/c1-6(14)12-8-5-3-4-7-9(8)11(16)13(2)10(7)15/h3,5,7-9H,4H2,1-2H3,(H,12,14)/t7-,8?,9-/m0/s1
InChIKeyWLAUQFJZSXSGIE-SMOXQLQSSA-N
XLogP-0.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.32
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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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The IUPAC name of N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (CID 135080668) is N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.
What is the SMILES notation for N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The canonical SMILES for N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is CC(=O)NC1C=CC[C@@H]2C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The InChIKey is WLAUQFJZSXSGIE-SMOXQLQSSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-6(14)12-8-5-3-4-7-9(8)11(16)13(2)10(7)15/h3,5,7-9H,4H2,1-2H3,(H,12,14)/t7-,8?,9-/m0/s1.
What are the key properties of N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide has a molecular weight of 222.24 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is sourced from PubChem (CID 135080668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).