potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide

C9H8BF3KNO2 — CID 55234588

IUPACpotassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
SMILESO=C1COc2ccccc2N1C[B-](F)(F)F.[K+]
InChIInChI=1S/C9H8BF3NO2.K/c11-10(12,13)6-14-7-3-1-2-4-8(7)16-5-9(14)15;/h1-4H,5-6H2;/q-1;+1
InChIKeyPSKQWLRXNJBVQO-UHFFFAOYSA-N
MW269.07 g/mol
LogP-1.20
Rot. Bonds2

About potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide

potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide (PubChem CID 55234588) has the molecular formula C9H8BF3KNO2 and a molecular weight of 269.07 g/mol. Its IUPAC name is potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
PubChem CID55234588
Molecular FormulaC9H8BF3KNO2
Molecular Weight269.07 g/mol
Exact Mass269.02
IUPAC Namepotassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
SMILESO=C1COc2ccccc2N1C[B-](F)(F)F.[K+]
InChIInChI=1S/C9H8BF3NO2.K/c11-10(12,13)6-14-7-3-1-2-4-8(7)16-5-9(14)15;/h1-4H,5-6H2;/q-1;+1
InChIKeyPSKQWLRXNJBVQO-UHFFFAOYSA-N
XLogP-1.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636
4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one
CID 54161143
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one
CID 103366524
4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423586
(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide (CID 55234588) is potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide is O=C1COc2ccccc2N1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide?
The InChIKey is PSKQWLRXNJBVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BF3NO2.K/c11-10(12,13)6-14-7-3-1-2-4-8(7)16-5-9(14)15;/h1-4H,5-6H2;/q-1;+1.
What are the key properties of potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide?
potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide has a molecular weight of 269.07 g/mol, XLogP of -1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide is sourced from PubChem (CID 55234588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).