oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole

C13H15NO4 — CID 44579364

IUPACoxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole
SMILESO=C(O)C(=O)O.[2H]C1=C(c2ccccc2)C([2H])([2H])N(C)C1([2H])[2H]
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)/i7D,8D2,9D2;
InChIKeyVYQKXQPLCXJIGU-LTESGLBMSA-N
MW254.30 g/mol
LogP1.17
Rot. Bonds1

About oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole

oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole (PubChem CID 44579364) has the molecular formula C13H15NO4 and a molecular weight of 254.30 g/mol. Its IUPAC name is oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole.

Molecular Properties

Compound Nameoxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole
PubChem CID44579364
Molecular FormulaC13H15NO4
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Nameoxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole
SMILESO=C(O)C(=O)O.[2H]C1=C(c2ccccc2)C([2H])([2H])N(C)C1([2H])[2H]
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)/i7D,8D2,9D2;
InChIKeyVYQKXQPLCXJIGU-LTESGLBMSA-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 ≤ 500254.30
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 oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole?
The IUPAC name of oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole (CID 44579364) is oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole.
What is the SMILES notation for oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole?
The canonical SMILES for oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole is O=C(O)C(=O)O.[2H]C1=C(c2ccccc2)C([2H])([2H])N(C)C1([2H])[2H].
What is the InChIKey of oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole?
The InChIKey is VYQKXQPLCXJIGU-LTESGLBMSA-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)/i7D,8D2,9D2;.
What are the key properties of oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole?
oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole has a molecular weight of 254.30 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 oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole is sourced from PubChem (CID 44579364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).