methane;pyrrole-2,5-dione

C5H7NO2 — CID 21421536

IUPACmethane;pyrrole-2,5-dione
SMILESC.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.CH4/c6-3-1-2-4(7)5-3;/h1-2H,(H,5,6,7);1H4
InChIKeyXRCVAERRDQTZTH-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.16
Rot. Bonds

About methane;pyrrole-2,5-dione

methane;pyrrole-2,5-dione (PubChem CID 21421536) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is methane;pyrrole-2,5-dione.

Molecular Properties

Compound Namemethane;pyrrole-2,5-dione
PubChem CID21421536
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Namemethane;pyrrole-2,5-dione
SMILESC.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.CH4/c6-3-1-2-4(7)5-3;/h1-2H,(H,5,6,7);1H4
InChIKeyXRCVAERRDQTZTH-UHFFFAOYSA-N
XLogP-0.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;pyrrole-2,5-dione?
The IUPAC name of methane;pyrrole-2,5-dione (CID 21421536) is methane;pyrrole-2,5-dione.
What is the SMILES notation for methane;pyrrole-2,5-dione?
The canonical SMILES for methane;pyrrole-2,5-dione is C.O=C1C=CC(=O)N1.
What is the InChIKey of methane;pyrrole-2,5-dione?
The InChIKey is XRCVAERRDQTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.CH4/c6-3-1-2-4(7)5-3;/h1-2H,(H,5,6,7);1H4.
What are the key properties of methane;pyrrole-2,5-dione?
methane;pyrrole-2,5-dione has a molecular weight of 113.12 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;pyrrole-2,5-dione is sourced from PubChem (CID 21421536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).