3-heptyl-4-methylpyrrole-2,5-dione

C12H19NO2 — CID 19809262

IUPAC3-heptyl-4-methylpyrrole-2,5-dione
SMILESCCCCCCCC1=C(C)C(=O)NC1=O
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-7-8-10-9(2)11(14)13-12(10)15/h3-8H2,1-2H3,(H,13,14,15)
InChIKeyLMPKKIMRIQTSGB-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.32
Rot. Bonds6

About 3-heptyl-4-methylpyrrole-2,5-dione

3-heptyl-4-methylpyrrole-2,5-dione (PubChem CID 19809262) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-heptyl-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-heptyl-4-methylpyrrole-2,5-dione
PubChem CID19809262
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-heptyl-4-methylpyrrole-2,5-dione
SMILESCCCCCCCC1=C(C)C(=O)NC1=O
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-7-8-10-9(2)11(14)13-12(10)15/h3-8H2,1-2H3,(H,13,14,15)
InChIKeyLMPKKIMRIQTSGB-UHFFFAOYSA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Tetrahydrophthalimide
CID 34024
3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline
CID 54676715
3-Octadecylpyrrole-2,5-dione
CID 19810759
Butylmaleimide
CID 21880474
Octylmaleimide
CID 21880496
Hexylmaleimide
CID 21880509
Hexamethylene-bis-maleimide
CID 22989081
3-methyl-4-propyl-1H-pyrrole-2,5-dione
CID 44718966
Ethylpropylmaleinimide
CID 85864657
3-Propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione
CID 91269307
3-Ethyl-4-(1-fluorobutyl)pyrrole-2,5-dione
CID 139973193
3-Ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione
CID 139973211

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-heptyl-4-methylpyrrole-2,5-dione (CID 19809262) is 3-heptyl-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-heptyl-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-heptyl-4-methylpyrrole-2,5-dione is CCCCCCCC1=C(C)C(=O)NC1=O.
What is the InChIKey of 3-heptyl-4-methylpyrrole-2,5-dione?
The InChIKey is LMPKKIMRIQTSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-10-9(2)11(14)13-12(10)15/h3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-heptyl-4-methylpyrrole-2,5-dione?
3-heptyl-4-methylpyrrole-2,5-dione has a molecular weight of 209.29 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 19809262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).