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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Related Compounds

2-acetamido-N-propylprop-2-enamide
CID 76329580
Cyclohexylaminomaleinimid
CID 10035520
1-methyl-3-(methylamino)-1H-pyrrole-2,5-dione
CID 4512325
(Z)-2-acetamido-N-methylbut-2-enamide
CID 15337749
3-(methylamino)-1H-Pyrrole-2,5-dione
CID 55300853
2-(dimethyl maleimido)-N-ethyl-acrylamide
CID 89310859
Dimethylaminomaleinimide
CID 129789350
Acetamide,N-[1-(1-pyrrolidinylcarbonyl)vinyl]-
CID 45119267
1-Acetyl-3-eth-(Z)-ylidene-piperazine-2,5-dione
CID 15176645
Propylaminomaleimide
CID 66927264
N-Methyl propylaminomaleimide
CID 68150162
1-Butyl-3-(butylamino)-1H-pyrrole-2,5-dione
CID 4512565

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).