1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione

C9H13NO4 — CID 66185307

IUPAC1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC(C)(O)CO)C1=O
InChIInChI=1S/C9H13NO4/c1-6-3-7(12)10(8(6)13)4-9(2,14)5-11/h3,11,14H,4-5H2,1-2H3
InChIKeyYEXJXCAKPIRVFC-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.96
Rot. Bonds3

About 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione

1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione (PubChem CID 66185307) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione
PubChem CID66185307
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC(C)(O)CO)C1=O
InChIInChI=1S/C9H13NO4/c1-6-3-7(12)10(8(6)13)4-9(2,14)5-11/h3,11,14H,4-5H2,1-2H3
InChIKeyYEXJXCAKPIRVFC-UHFFFAOYSA-N
XLogP-0.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione (CID 66185307) is 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CC(C)(O)CO)C1=O.
What is the InChIKey of 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione?
The InChIKey is YEXJXCAKPIRVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6-3-7(12)10(8(6)13)4-9(2,14)5-11/h3,11,14H,4-5H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione?
1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione has a molecular weight of 199.21 g/mol, XLogP of -0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 66185307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).