6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide

C13H17BrN2O2 — CID 103890092

IUPAC6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide
SMILESCC1(C)CC(NC(=O)c2cccc(Br)n2)CCO1
InChIInChI=1S/C13H17BrN2O2/c1-13(2)8-9(6-7-18-13)15-12(17)10-4-3-5-11(14)16-10/h3-5,9H,6-8H2,1-2H3,(H,15,17)
InChIKeyCWTFXFCTJSYURP-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.53
Rot. Bonds2

About 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide

6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide (PubChem CID 103890092) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide
PubChem CID103890092
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide
SMILESCC1(C)CC(NC(=O)c2cccc(Br)n2)CCO1
InChIInChI=1S/C13H17BrN2O2/c1-13(2)8-9(6-7-18-13)15-12(17)10-4-3-5-11(14)16-10/h3-5,9H,6-8H2,1-2H3,(H,15,17)
InChIKeyCWTFXFCTJSYURP-UHFFFAOYSA-N
XLogP2.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide (CID 103890092) is 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide is CC1(C)CC(NC(=O)c2cccc(Br)n2)CCO1.
What is the InChIKey of 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide?
The InChIKey is CWTFXFCTJSYURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(2)8-9(6-7-18-13)15-12(17)10-4-3-5-11(14)16-10/h3-5,9H,6-8H2,1-2H3,(H,15,17).
What are the key properties of 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide?
6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 103890092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).