N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C15H17BrN2O3 — CID 2941189

IUPACN-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Br)cn3)(OC1=O)C2(C)C
InChIInChI=1S/C15H17BrN2O3/c1-13(2)14(3)6-7-15(13,21-12(14)20)11(19)18-10-5-4-9(16)8-17-10/h4-5,8H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyDVUMNQVDBOUZTH-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.90
Rot. Bonds2

About N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2941189) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2941189
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC NameN-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Br)cn3)(OC1=O)C2(C)C
InChIInChI=1S/C15H17BrN2O3/c1-13(2)14(3)6-7-15(13,21-12(14)20)11(19)18-10-5-4-9(16)8-17-10/h4-5,8H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyDVUMNQVDBOUZTH-UHFFFAOYSA-N
XLogP2.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2941189) is N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc(Br)cn3)(OC1=O)C2(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is DVUMNQVDBOUZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-13(2)14(3)6-7-15(13,21-12(14)20)11(19)18-10-5-4-9(16)8-17-10/h4-5,8H,6-7H2,1-3H3,(H,17,18,19).
What are the key properties of N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 353.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2941189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).