1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione

C13H16N2O4 — CID 166530487

IUPAC1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione
SMILESCC1(O)C=CC(=O)N1CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H16N2O4/c1-13(19)7-6-12(18)15(13)9-3-2-8-14-10(16)4-5-11(14)17/h4-7,19H,2-3,8-9H2,1H3
InChIKeyDRKXTYWCZKPZRB-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.20
Rot. Bonds5

About 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione

1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione (PubChem CID 166530487) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione
PubChem CID166530487
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione
SMILESCC1(O)C=CC(=O)N1CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H16N2O4/c1-13(19)7-6-12(18)15(13)9-3-2-8-14-10(16)4-5-11(14)17/h4-7,19H,2-3,8-9H2,1H3
InChIKeyDRKXTYWCZKPZRB-UHFFFAOYSA-N
XLogP-0.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Hexyl-5-hydroxy-5-methylpyrrol-2-one
CID 15275373
1-Hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one
CID 154691411
1-Ethyl-5-hydroxy-5-methylpyrrol-2-one
CID 164781888
5-Hydroxy-5-methyl-1-(3-methylbutyl)pyrrol-2-one
CID 154691415

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione (CID 166530487) is 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione is CC1(O)C=CC(=O)N1CCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione?
The InChIKey is DRKXTYWCZKPZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(19)7-6-12(18)15(13)9-3-2-8-14-10(16)4-5-11(14)17/h4-7,19H,2-3,8-9H2,1H3.
What are the key properties of 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione?
1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione has a molecular weight of 264.28 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione is sourced from PubChem (CID 166530487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).