(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate

C15H18Br2O2S — CID 78906580

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1cc(Br)c(Br)s1)C2
InChIInChI=1S/C15H18Br2O2S/c1-14(2)8-4-5-15(14,3)11(6-8)19-13(18)10-7-9(16)12(17)20-10/h7-8,11H,4-6H2,1-3H3
InChIKeyIBHJKXQBIFVWFR-UHFFFAOYSA-N
MW422.18 g/mol
LogP5.64
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate (PubChem CID 78906580) has the molecular formula C15H18Br2O2S and a molecular weight of 422.18 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate
PubChem CID78906580
Molecular FormulaC15H18Br2O2S
Molecular Weight422.18 g/mol
Exact Mass419.94
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1cc(Br)c(Br)s1)C2
InChIInChI=1S/C15H18Br2O2S/c1-14(2)8-4-5-15(14,3)11(6-8)19-13(18)10-7-9(16)12(17)20-10/h7-8,11H,4-6H2,1-3H3
InChIKeyIBHJKXQBIFVWFR-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.18
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
CID 107989501
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-1H-pyrazole-3-carboxylate
CID 78928370
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate (CID 78906580) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)c1cc(Br)c(Br)s1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate?
The InChIKey is IBHJKXQBIFVWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2O2S/c1-14(2)8-4-5-15(14,3)11(6-8)19-13(18)10-7-9(16)12(17)20-10/h7-8,11H,4-6H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate has a molecular weight of 422.18 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 78906580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).