ethane;1-methylpyrrole-2,5-dione

C9H17NO2 — CID 91118588

IUPACethane;1-methylpyrrole-2,5-dione
SMILESCC.CC.CN1C(=O)C=CC1=O
InChIInChI=1S/C5H5NO2.2C2H6/c1-6-4(7)2-3-5(6)8;2*1-2/h2-3H,1H3;2*1-2H3
InChIKeyOYCGUDUUWOYDCQ-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.59
Rot. Bonds

About ethane;1-methylpyrrole-2,5-dione

ethane;1-methylpyrrole-2,5-dione (PubChem CID 91118588) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethane;1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;1-methylpyrrole-2,5-dione
PubChem CID91118588
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethane;1-methylpyrrole-2,5-dione
SMILESCC.CC.CN1C(=O)C=CC1=O
InChIInChI=1S/C5H5NO2.2C2H6/c1-6-4(7)2-3-5(6)8;2*1-2/h2-3H,1H3;2*1-2H3
InChIKeyOYCGUDUUWOYDCQ-UHFFFAOYSA-N
XLogP1.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
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 ethane;1-methylpyrrole-2,5-dione?
The IUPAC name of ethane;1-methylpyrrole-2,5-dione (CID 91118588) is ethane;1-methylpyrrole-2,5-dione.
What is the SMILES notation for ethane;1-methylpyrrole-2,5-dione?
The canonical SMILES for ethane;1-methylpyrrole-2,5-dione is CC.CC.CN1C(=O)C=CC1=O.
What is the InChIKey of ethane;1-methylpyrrole-2,5-dione?
The InChIKey is OYCGUDUUWOYDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2.2C2H6/c1-6-4(7)2-3-5(6)8;2*1-2/h2-3H,1H3;2*1-2H3.
What are the key properties of ethane;1-methylpyrrole-2,5-dione?
ethane;1-methylpyrrole-2,5-dione has a molecular weight of 171.24 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylpyrrole-2,5-dione is sourced from PubChem (CID 91118588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).