3-Pyridinecarboxylic acid, 5-bromo-, tricyclo(3.3.1.1(sup 3,7))dec-1-yl ester
Basic information
- CAS
126947-69-1- Standard SMILES
O=C(OC12CC3CC(CC(C3)C1)C2)c1cncc(Br)c1- InChIKey
MWKLRJJNUUZQOJ-UHFFFAOYSA-N- Molecular formula
- C16H18BrNO2
- Average molar mass
- 336.22 g/mol
- Monoisotopic mass
- 335.05209
Names & identifiers
- Preferred name
- 3-Pyridinecarboxylic acid, 5-bromo-, tricyclo(3.3.1.1(sup 3,7))dec-1-yl ester
- IUPAC
- 1-adamantyl 5-bromopyridine-3-carboxylate
Names & synonyms
5-Bromonicotinic acid adamant-1-yl ester126947-69-1BRN 42588853-Pyridinecarboxylic acid, 5-bromo-, tricyclo(3.3.1.1(sup 3,7))dec-1-yl esterDTXSID20155349Tricyclo(3.3.1.1(sup 3,7))dec-1-yl 5-bromo-3-pyridinecarboxylateRefChem:282292DTXCID1077840(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl 5-bromopyridine-3-carboxylateSTK010636AKOS005376454AKOS025244199
Show more names
ADAMANTAN-1-YL 5-BROMOPYRIDINE-3-CARBOXYLATE
Database identifiers
- CAS
126947-69-1- PubChem CID
- 64608
- DTXSID
DTXSID20155349
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 370
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Compound notes
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