5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide

C14H12BrNO3 — CID 5389385

IUPAC5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide
SMILESC[C@@H](NC(=O)c1coc(=O)c(Br)c1)c1ccccc1
InChIInChI=1S/C14H12BrNO3/c1-9(10-5-3-2-4-6-10)16-13(17)11-7-12(15)14(18)19-8-11/h2-9H,1H3,(H,16,17)/t9-/m1/s1
InChIKeySOTZBYLFBOYDGJ-SECBINFHSA-N
MW322.16 g/mol
LogP2.89
Rot. Bonds3

About 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide

5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide (PubChem CID 5389385) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide
PubChem CID5389385
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide
SMILESC[C@@H](NC(=O)c1coc(=O)c(Br)c1)c1ccccc1
InChIInChI=1S/C14H12BrNO3/c1-9(10-5-3-2-4-6-10)16-13(17)11-7-12(15)14(18)19-8-11/h2-9H,1H3,(H,16,17)/t9-/m1/s1
InChIKeySOTZBYLFBOYDGJ-SECBINFHSA-N
XLogP2.89
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide?
The IUPAC name of 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide (CID 5389385) is 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide.
What is the SMILES notation for 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide?
The canonical SMILES for 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide is C[C@@H](NC(=O)c1coc(=O)c(Br)c1)c1ccccc1.
What is the InChIKey of 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide?
The InChIKey is SOTZBYLFBOYDGJ-SECBINFHSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9(10-5-3-2-4-6-10)16-13(17)11-7-12(15)14(18)19-8-11/h2-9H,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide?
5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide has a molecular weight of 322.16 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-oxo-N-[(1R)-1-phenylethyl]pyran-3-carboxamide is sourced from PubChem (CID 5389385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).