1-(2-methylheptyl)pyrrole-2,5-dione

C12H19NO2 — CID 67129765

IUPAC1-(2-methylheptyl)pyrrole-2,5-dione
SMILESCCCCCC(C)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-10(2)9-13-11(14)7-8-12(13)15/h7-8,10H,3-6,9H2,1-2H3
InChIKeyBIFWIEHNDNEJTJ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.13
Rot. Bonds6

About 1-(2-methylheptyl)pyrrole-2,5-dione

1-(2-methylheptyl)pyrrole-2,5-dione (PubChem CID 67129765) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(2-methylheptyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methylheptyl)pyrrole-2,5-dione
PubChem CID67129765
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-(2-methylheptyl)pyrrole-2,5-dione
SMILESCCCCCC(C)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-10(2)9-13-11(14)7-8-12(13)15/h7-8,10H,3-6,9H2,1-2H3
InChIKeyBIFWIEHNDNEJTJ-UHFFFAOYSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylheptyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-methylheptyl)pyrrole-2,5-dione (CID 67129765) is 1-(2-methylheptyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methylheptyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-methylheptyl)pyrrole-2,5-dione is CCCCCC(C)CN1C(=O)C=CC1=O.
What is the InChIKey of 1-(2-methylheptyl)pyrrole-2,5-dione?
The InChIKey is BIFWIEHNDNEJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-4-5-6-10(2)9-13-11(14)7-8-12(13)15/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 1-(2-methylheptyl)pyrrole-2,5-dione?
1-(2-methylheptyl)pyrrole-2,5-dione has a molecular weight of 209.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 67129765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).