2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole

C13H20BrNO5S — CID 23325885

IUPAC2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole
SMILESC1=NCCO1.CC12CCC(C1(C)C)C(Br)(S(=O)(=O)O)C2=O
InChIInChI=1S/C10H15BrO4S.C3H5NO/c1-8(2)6-4-5-9(8,3)7(12)10(6,11)16(13,14)15;1-2-5-3-4-1/h6H,4-5H2,1-3H3,(H,13,14,15);3H,1-2H2
InChIKeyDFEZLRPIJANCPZ-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.04
Rot. Bonds1

About 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole

2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole (PubChem CID 23325885) has the molecular formula C13H20BrNO5S and a molecular weight of 382.28 g/mol. Its IUPAC name is 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole
PubChem CID23325885
Molecular FormulaC13H20BrNO5S
Molecular Weight382.28 g/mol
Exact Mass381.02
IUPAC Name2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole
SMILESC1=NCCO1.CC12CCC(C1(C)C)C(Br)(S(=O)(=O)O)C2=O
InChIInChI=1S/C10H15BrO4S.C3H5NO/c1-8(2)6-4-5-9(8,3)7(12)10(6,11)16(13,14)15;1-2-5-3-4-1/h6H,4-5H2,1-3H3,(H,13,14,15);3H,1-2H2
InChIKeyDFEZLRPIJANCPZ-UHFFFAOYSA-N
XLogP2.04
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole (CID 23325885) is 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole is C1=NCCO1.CC12CCC(C1(C)C)C(Br)(S(=O)(=O)O)C2=O.
What is the InChIKey of 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole?
The InChIKey is DFEZLRPIJANCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO4S.C3H5NO/c1-8(2)6-4-5-9(8,3)7(12)10(6,11)16(13,14)15;1-2-5-3-4-1/h6H,4-5H2,1-3H3,(H,13,14,15);3H,1-2H2.
What are the key properties of 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole?
2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole has a molecular weight of 382.28 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 23325885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).