[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid

C14H12NO6P — CID 22312850

IUPAC[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid
SMILESO=C1COc2cc(Oc3ccc(P(=O)(O)O)cc3)ccc2N1
InChIInChI=1S/C14H12NO6P/c16-14-8-20-13-7-10(3-6-12(13)15-14)21-9-1-4-11(5-2-9)22(17,18)19/h1-7H,8H2,(H,15,16)(H2,17,18,19)
InChIKeyHKDDDMZYDVQNSU-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.61
Rot. Bonds3

About [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid

[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid (PubChem CID 22312850) has the molecular formula C14H12NO6P and a molecular weight of 321.23 g/mol. Its IUPAC name is [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid
PubChem CID22312850
Molecular FormulaC14H12NO6P
Molecular Weight321.23 g/mol
Exact Mass321.04
IUPAC Name[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid
SMILESO=C1COc2cc(Oc3ccc(P(=O)(O)O)cc3)ccc2N1
InChIInChI=1S/C14H12NO6P/c16-14-8-20-13-7-10(3-6-12(13)15-14)21-9-1-4-11(5-2-9)22(17,18)19/h1-7H,8H2,(H,15,16)(H2,17,18,19)
InChIKeyHKDDDMZYDVQNSU-UHFFFAOYSA-N
XLogP1.61
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid?
The IUPAC name of [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid (CID 22312850) is [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid.
What is the SMILES notation for [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid?
The canonical SMILES for [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid is O=C1COc2cc(Oc3ccc(P(=O)(O)O)cc3)ccc2N1.
What is the InChIKey of [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid?
The InChIKey is HKDDDMZYDVQNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO6P/c16-14-8-20-13-7-10(3-6-12(13)15-14)21-9-1-4-11(5-2-9)22(17,18)19/h1-7H,8H2,(H,15,16)(H2,17,18,19).
What are the key properties of [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid?
[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid has a molecular weight of 321.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid is sourced from PubChem (CID 22312850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).