bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione

C13H19NO2 — CID 67630482

IUPACbicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione
SMILESC1CC2CCC1C2.CC1=C(C)C(=O)NC1=O
InChIInChI=1S/C7H12.C6H7NO2/c1-2-7-4-3-6(1)5-7;1-3-4(2)6(9)7-5(3)8/h6-7H,1-5H2;1-2H3,(H,7,8,9)
InChIKeyDQMORAYNWMZSPJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.18
Rot. Bonds

About bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione

bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione (PubChem CID 67630482) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione
PubChem CID67630482
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione
SMILESC1CC2CCC1C2.CC1=C(C)C(=O)NC1=O
InChIInChI=1S/C7H12.C6H7NO2/c1-2-7-4-3-6(1)5-7;1-3-4(2)6(9)7-5(3)8/h6-7H,1-5H2;1-2H3,(H,7,8,9)
InChIKeyDQMORAYNWMZSPJ-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.18
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 bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione (CID 67630482) is bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione is C1CC2CCC1C2.CC1=C(C)C(=O)NC1=O.
What is the InChIKey of bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione?
The InChIKey is DQMORAYNWMZSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C6H7NO2/c1-2-7-4-3-6(1)5-7;1-3-4(2)6(9)7-5(3)8/h6-7H,1-5H2;1-2H3,(H,7,8,9).
What are the key properties of bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione?
bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione has a molecular weight of 221.30 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 67630482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).