4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide

C12H18N2O3 — CID 176669594

IUPAC4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1CC(C)=C(C)C1=O
InChIInChI=1S/C12H18N2O3/c1-8-6-14(12(17)9(8)2)10(7-15)4-5-11(16)13-3/h7,10H,4-6H2,1-3H3,(H,13,16)
InChIKeyLPXVPDVFZZLJED-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.26
Rot. Bonds5

About 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide

4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide (PubChem CID 176669594) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide
PubChem CID176669594
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1CC(C)=C(C)C1=O
InChIInChI=1S/C12H18N2O3/c1-8-6-14(12(17)9(8)2)10(7-15)4-5-11(16)13-3/h7,10H,4-6H2,1-3H3,(H,13,16)
InChIKeyLPXVPDVFZZLJED-UHFFFAOYSA-N
XLogP0.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide?
The IUPAC name of 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide (CID 176669594) is 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1CC(C)=C(C)C1=O.
What is the InChIKey of 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide?
The InChIKey is LPXVPDVFZZLJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-6-14(12(17)9(8)2)10(7-15)4-5-11(16)13-3/h7,10H,4-6H2,1-3H3,(H,13,16).
What are the key properties of 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide?
4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide has a molecular weight of 238.29 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176669594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).