5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide

C13H9BrN2O4 — CID 110742113

IUPAC5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide
SMILESO=C1COc2cccc(NC(=O)c3ccc(Br)o3)c2N1
InChIInChI=1S/C13H9BrN2O4/c14-10-5-4-9(20-10)13(18)15-7-2-1-3-8-12(7)16-11(17)6-19-8/h1-5H,6H2,(H,15,18)(H,16,17)
InChIKeyQVOCNIJNBXCOFO-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.63
Rot. Bonds2

About 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide

5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide (PubChem CID 110742113) has the molecular formula C13H9BrN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide
PubChem CID110742113
Molecular FormulaC13H9BrN2O4
Molecular Weight337.13 g/mol
Exact Mass335.97
IUPAC Name5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide
SMILESO=C1COc2cccc(NC(=O)c3ccc(Br)o3)c2N1
InChIInChI=1S/C13H9BrN2O4/c14-10-5-4-9(20-10)13(18)15-7-2-1-3-8-12(7)16-11(17)6-19-8/h1-5H,6H2,(H,15,18)(H,16,17)
InChIKeyQVOCNIJNBXCOFO-UHFFFAOYSA-N
XLogP2.63
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide (CID 110742113) is 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide is O=C1COc2cccc(NC(=O)c3ccc(Br)o3)c2N1.
What is the InChIKey of 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide?
The InChIKey is QVOCNIJNBXCOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4/c14-10-5-4-9(20-10)13(18)15-7-2-1-3-8-12(7)16-11(17)6-19-8/h1-5H,6H2,(H,15,18)(H,16,17).
What are the key properties of 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide?
5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide has a molecular weight of 337.13 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide is sourced from PubChem (CID 110742113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).