1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione

C12H17NO3 — CID 157265705

IUPAC1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione
SMILESCCC(CC(=O)C(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO3/c1-4-9(7-10(14)8(2)3)13-11(15)5-6-12(13)16/h5-6,8-9H,4,7H2,1-3H3
InChIKeyPXBZKHKFXNJDSK-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.31
Rot. Bonds5

About 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione

1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione (PubChem CID 157265705) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione
PubChem CID157265705
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione
SMILESCCC(CC(=O)C(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO3/c1-4-9(7-10(14)8(2)3)13-11(15)5-6-12(13)16/h5-6,8-9H,4,7H2,1-3H3
InChIKeyPXBZKHKFXNJDSK-UHFFFAOYSA-N
XLogP1.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione (CID 157265705) is 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione is CCC(CC(=O)C(C)C)N1C(=O)C=CC1=O.
What is the InChIKey of 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione?
The InChIKey is PXBZKHKFXNJDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-9(7-10(14)8(2)3)13-11(15)5-6-12(13)16/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione?
1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione has a molecular weight of 223.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-5-oxoheptan-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 157265705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).