(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate

C17H20BrClO2 — CID 107989501

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(Cl)cc1Br)C2
InChIInChI=1S/C17H20BrClO2/c1-16(2)10-6-7-17(16,3)14(8-10)21-15(20)12-5-4-11(19)9-13(12)18/h4-5,9-10,14H,6-8H2,1-3H3
InChIKeyBPVSQECXVZEBSD-UHFFFAOYSA-N
MW371.70 g/mol
LogP5.47
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate (PubChem CID 107989501) has the molecular formula C17H20BrClO2 and a molecular weight of 371.70 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
PubChem CID107989501
Molecular FormulaC17H20BrClO2
Molecular Weight371.70 g/mol
Exact Mass370.03
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(Cl)cc1Br)C2
InChIInChI=1S/C17H20BrClO2/c1-16(2)10-6-7-17(16,3)14(8-10)21-15(20)12-5-4-11(19)9-13(12)18/h4-5,9-10,14H,6-8H2,1-3H3
InChIKeyBPVSQECXVZEBSD-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.70
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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) 2,5-dichlorothiophene-3-carboxylate
CID 107963422
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate
CID 78994795
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
CID 115547745
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) 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) 4-amino-3,5-dichloro-2-methoxybenzoate
CID 90384368
(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)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate (CID 107989501) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate is CC1(C)C2CCC1(C)C(OC(=O)c1ccc(Cl)cc1Br)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate?
The InChIKey is BPVSQECXVZEBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClO2/c1-16(2)10-6-7-17(16,3)14(8-10)21-15(20)12-5-4-11(19)9-13(12)18/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-bromo-4-chlorobenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate has a molecular weight of 371.70 g/mol, XLogP of 5.47, 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-bromo-4-chlorobenzoate is sourced from PubChem (CID 107989501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).