1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid

C13H15NO4 — CID 21149879

IUPAC1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid
SMILESCN1CC=C(c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H13N.C2H2O4/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-7H,8-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVYQKXQPLCXJIGU-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.17
Rot. Bonds1

About 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid

1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid (PubChem CID 21149879) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid.

Molecular Properties

Compound Name1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid
PubChem CID21149879
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid
SMILESCN1CC=C(c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H13N.C2H2O4/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-7H,8-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVYQKXQPLCXJIGU-UHFFFAOYSA-N
XLogP1.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
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-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid?
The IUPAC name of 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid (CID 21149879) is 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid.
What is the SMILES notation for 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid?
The canonical SMILES for 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid is CN1CC=C(c2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid?
The InChIKey is VYQKXQPLCXJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C2H2O4/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-7H,8-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid?
1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid has a molecular weight of 249.27 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid is sourced from PubChem (CID 21149879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).