2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione

C18H20N2O5 — CID 22386346

IUPAC2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione
SMILESC=C(C)C(=O)O.C=C(C)C(N)=O.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C10H7NO2.C4H7NO.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-3(2)4(5)6/h1-7H;1H2,2H3,(H2,5,6);1H2,2H3,(H,5,6)
InChIKeyAHWYCWHTOSIIGX-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.81
Rot. Bonds3

About 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione

2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione (PubChem CID 22386346) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione
PubChem CID22386346
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione
SMILESC=C(C)C(=O)O.C=C(C)C(N)=O.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C10H7NO2.C4H7NO.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-3(2)4(5)6/h1-7H;1H2,2H3,(H2,5,6);1H2,2H3,(H,5,6)
InChIKeyAHWYCWHTOSIIGX-UHFFFAOYSA-N
XLogP1.81
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione?
The IUPAC name of 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione (CID 22386346) is 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione?
The canonical SMILES for 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione is C=C(C)C(=O)O.C=C(C)C(N)=O.O=C1C=CC(=O)N1c1ccccc1.
What is the InChIKey of 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione?
The InChIKey is AHWYCWHTOSIIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.C4H7NO.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-3(2)4(5)6/h1-7H;1H2,2H3,(H2,5,6);1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione?
2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione has a molecular weight of 344.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enamide;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 22386346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).