3-(butylamino)-1-methylpyrrole-2,5-dione

C9H14N2O2 — CID 4512328

IUPAC3-(butylamino)-1-methylpyrrole-2,5-dione
SMILESCCCCNC1=CC(=O)N(C)C1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-10-7-6-8(12)11(2)9(7)13/h6,10H,3-5H2,1-2H3
InChIKeySZCIQINJLQYDCJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.26
Rot. Bonds4

About 3-(butylamino)-1-methylpyrrole-2,5-dione

3-(butylamino)-1-methylpyrrole-2,5-dione (PubChem CID 4512328) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(butylamino)-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(butylamino)-1-methylpyrrole-2,5-dione
PubChem CID4512328
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(butylamino)-1-methylpyrrole-2,5-dione
SMILESCCCCNC1=CC(=O)N(C)C1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-10-7-6-8(12)11(2)9(7)13/h6,10H,3-5H2,1-2H3
InChIKeySZCIQINJLQYDCJ-UHFFFAOYSA-N
XLogP0.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(butylamino)-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-(butylamino)-1-methylpyrrole-2,5-dione (CID 4512328) is 3-(butylamino)-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-(butylamino)-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-(butylamino)-1-methylpyrrole-2,5-dione is CCCCNC1=CC(=O)N(C)C1=O.
What is the InChIKey of 3-(butylamino)-1-methylpyrrole-2,5-dione?
The InChIKey is SZCIQINJLQYDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-10-7-6-8(12)11(2)9(7)13/h6,10H,3-5H2,1-2H3.
What are the key properties of 3-(butylamino)-1-methylpyrrole-2,5-dione?
3-(butylamino)-1-methylpyrrole-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 4512328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).