(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione

C14H21NO6S — CID 87495462

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C1CCC(=O)N1
InChIInChI=1S/C10H16O4S.C4H5NO2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;6-3-1-2-4(7)5-3/h7H,3-6H2,1-2H3,(H,12,13,14);1-2H2,(H,5,6,7)
InChIKeyXABNSCWKCDPLEX-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.69
Rot. Bonds2

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione (PubChem CID 87495462) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
PubChem CID87495462
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C1CCC(=O)N1
InChIInChI=1S/C10H16O4S.C4H5NO2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;6-3-1-2-4(7)5-3/h7H,3-6H2,1-2H3,(H,12,13,14);1-2H2,(H,5,6,7)
InChIKeyXABNSCWKCDPLEX-UHFFFAOYSA-N
XLogP0.69
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione (CID 87495462) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C1CCC(=O)N1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione?
The InChIKey is XABNSCWKCDPLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S.C4H5NO2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;6-3-1-2-4(7)5-3/h7H,3-6H2,1-2H3,(H,12,13,14);1-2H2,(H,5,6,7).
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione has a molecular weight of 331.39 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione is sourced from PubChem (CID 87495462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).