1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione

C9H13NO4 — CID 65313353

IUPAC1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C(CO)CO)C1=O
InChIInChI=1S/C9H13NO4/c1-5-6(2)9(14)10(8(5)13)7(3-11)4-12/h7,11-12H,3-4H2,1-2H3
InChIKeyOIWPTXPURFRZJN-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.96
Rot. Bonds3

About 1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione

1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 65313353) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID65313353
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C(CO)CO)C1=O
InChIInChI=1S/C9H13NO4/c1-5-6(2)9(14)10(8(5)13)7(3-11)4-12/h7,11-12H,3-4H2,1-2H3
InChIKeyOIWPTXPURFRZJN-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-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione (CID 65313353) is 1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(C(CO)CO)C1=O.
What is the InChIKey of 1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is OIWPTXPURFRZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-6(2)9(14)10(8(5)13)7(3-11)4-12/h7,11-12H,3-4H2,1-2H3.
What are the key properties of 1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione?
1-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-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-(1,3-dihydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 65313353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).