3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen

C11H22N2O2 — CID 156710072

IUPAC3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen
SMILESCC.CCCCNC1=CC(=O)N(C)C1=O.[H][H]
InChIInChI=1S/C9H14N2O2.C2H6.H2/c1-3-4-5-10-7-6-8(12)11(2)9(7)13;1-2;/h6,10H,3-5H2,1-2H3;1-2H3;1H
InChIKeyZYLUJGLAYHRRSJ-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.53
Rot. Bonds4

About 3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen

3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen (PubChem CID 156710072) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen.

Molecular Properties

Compound Name3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen
PubChem CID156710072
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen
SMILESCC.CCCCNC1=CC(=O)N(C)C1=O.[H][H]
InChIInChI=1S/C9H14N2O2.C2H6.H2/c1-3-4-5-10-7-6-8(12)11(2)9(7)13;1-2;/h6,10H,3-5H2,1-2H3;1-2H3;1H
InChIKeyZYLUJGLAYHRRSJ-UHFFFAOYSA-N
XLogP1.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.53
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;ethane;molecular hydrogen?
The IUPAC name of 3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen (CID 156710072) is 3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen.
What is the SMILES notation for 3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen?
The canonical SMILES for 3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen is CC.CCCCNC1=CC(=O)N(C)C1=O.[H][H].
What is the InChIKey of 3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen?
The InChIKey is ZYLUJGLAYHRRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C2H6.H2/c1-3-4-5-10-7-6-8(12)11(2)9(7)13;1-2;/h6,10H,3-5H2,1-2H3;1-2H3;1H.
What are the key properties of 3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen?
3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen has a molecular weight of 214.31 g/mol, XLogP of 1.53, 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;ethane;molecular hydrogen is sourced from PubChem (CID 156710072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).