(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate

C17H20Br2O2 — CID 114374059

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1cc(Br)ccc1Br)C2
InChIInChI=1S/C17H20Br2O2/c1-16(2)10-6-7-17(16,3)14(8-10)21-15(20)12-9-11(18)4-5-13(12)19/h4-5,9-10,14H,6-8H2,1-3H3
InChIKeyIOCYUJSXLRMCLN-UHFFFAOYSA-N
MW416.15 g/mol
LogP5.58
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate (PubChem CID 114374059) has the molecular formula C17H20Br2O2 and a molecular weight of 416.15 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
PubChem CID114374059
Molecular FormulaC17H20Br2O2
Molecular Weight416.15 g/mol
Exact Mass413.98
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1cc(Br)ccc1Br)C2
InChIInChI=1S/C17H20Br2O2/c1-16(2)10-6-7-17(16,3)14(8-10)21-15(20)12-9-11(18)4-5-13(12)19/h4-5,9-10,14H,6-8H2,1-3H3
InChIKeyIOCYUJSXLRMCLN-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.15
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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) 4,5-dibromothiophene-2-carboxylate
CID 78906580
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
CID 90384791
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 90384495
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
CID 115547745
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
CID 112725164
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 6594460
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate (CID 114374059) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate is CC1(C)C2CCC1(C)C(OC(=O)c1cc(Br)ccc1Br)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate?
The InChIKey is IOCYUJSXLRMCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2O2/c1-16(2)10-6-7-17(16,3)14(8-10)21-15(20)12-9-11(18)4-5-13(12)19/h4-5,9-10,14H,6-8H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate has a molecular weight of 416.15 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate is sourced from PubChem (CID 114374059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).