1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione

C9H14N2O2 — CID 89378010

IUPAC1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione
SMILESCN/C=C1\CCCN1C(=O)C(C)=O
InChIInChI=1S/C9H14N2O2/c1-7(12)9(13)11-5-3-4-8(11)6-10-2/h6,10H,3-5H2,1-2H3/b8-6+
InChIKeyZBMSDZVJILTCSX-SOFGYWHQSA-N
MW182.22 g/mol
LogP0.26
Rot. Bonds2

About 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione

1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione (PubChem CID 89378010) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione
PubChem CID89378010
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione
SMILESCN/C=C1\CCCN1C(=O)C(C)=O
InChIInChI=1S/C9H14N2O2/c1-7(12)9(13)11-5-3-4-8(11)6-10-2/h6,10H,3-5H2,1-2H3/b8-6+
InChIKeyZBMSDZVJILTCSX-SOFGYWHQSA-N
XLogP0.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione (CID 89378010) is 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione is CN/C=C1\CCCN1C(=O)C(C)=O.
What is the InChIKey of 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione?
The InChIKey is ZBMSDZVJILTCSX-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(12)9(13)11-5-3-4-8(11)6-10-2/h6,10H,3-5H2,1-2H3/b8-6+.
What are the key properties of 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione?
1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione is sourced from PubChem (CID 89378010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).