(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid

C8H8BNO4 — CID 57415809

IUPAC(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
SMILESO=C1COc2ccc(B(O)O)cc2N1
InChIInChI=1S/C8H8BNO4/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3,12-13H,4H2,(H,10,11)
InChIKeyUWJIVYCLHMPFPZ-UHFFFAOYSA-N
MW192.97 g/mol
LogP-1.30
Rot. Bonds1

About (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid

(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid (PubChem CID 57415809) has the molecular formula C8H8BNO4 and a molecular weight of 192.97 g/mol. Its IUPAC name is (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid.

Molecular Properties

Compound Name(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
PubChem CID57415809
Molecular FormulaC8H8BNO4
Molecular Weight192.97 g/mol
Exact Mass193.05
IUPAC Name(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
SMILESO=C1COc2ccc(B(O)O)cc2N1
InChIInChI=1S/C8H8BNO4/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3,12-13H,4H2,(H,10,11)
InChIKeyUWJIVYCLHMPFPZ-UHFFFAOYSA-N
XLogP-1.30
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.97
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate
CID 116828018
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759

Frequently Asked Questions

What is the IUPAC name of (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid?
The IUPAC name of (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid (CID 57415809) is (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid.
What is the SMILES notation for (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid?
The canonical SMILES for (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid is O=C1COc2ccc(B(O)O)cc2N1.
What is the InChIKey of (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid?
The InChIKey is UWJIVYCLHMPFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO4/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3,12-13H,4H2,(H,10,11).
What are the key properties of (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid?
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid has a molecular weight of 192.97 g/mol, XLogP of -1.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid is sourced from PubChem (CID 57415809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).