1-hexan-2-ylpyrrole-2,5-dione

C10H15NO2 — CID 12858662

IUPAC1-hexan-2-ylpyrrole-2,5-dione
SMILESCCCCC(C)N1C(=O)C=CC1=O
InChIInChI=1S/C10H15NO2/c1-3-4-5-8(2)11-9(12)6-7-10(11)13/h6-8H,3-5H2,1-2H3
InChIKeyICMIRIKOUMCGJX-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.49
Rot. Bonds4

About 1-hexan-2-ylpyrrole-2,5-dione

1-hexan-2-ylpyrrole-2,5-dione (PubChem CID 12858662) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-hexan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexan-2-ylpyrrole-2,5-dione
PubChem CID12858662
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name1-hexan-2-ylpyrrole-2,5-dione
SMILESCCCCC(C)N1C(=O)C=CC1=O
InChIInChI=1S/C10H15NO2/c1-3-4-5-8(2)11-9(12)6-7-10(11)13/h6-8H,3-5H2,1-2H3
InChIKeyICMIRIKOUMCGJX-UHFFFAOYSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexan-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-hexan-2-ylpyrrole-2,5-dione (CID 12858662) is 1-hexan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-hexan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-hexan-2-ylpyrrole-2,5-dione is CCCCC(C)N1C(=O)C=CC1=O.
What is the InChIKey of 1-hexan-2-ylpyrrole-2,5-dione?
The InChIKey is ICMIRIKOUMCGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-4-5-8(2)11-9(12)6-7-10(11)13/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-hexan-2-ylpyrrole-2,5-dione?
1-hexan-2-ylpyrrole-2,5-dione has a molecular weight of 181.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 12858662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).