3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid

C16H13NO6 — CID 143336294

IUPAC3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid
SMILESCN1COc2cc(Oc3cc(O)cc(C(=O)O)c3)ccc2C1=O
InChIInChI=1S/C16H13NO6/c1-17-8-22-14-7-11(2-3-13(14)15(17)19)23-12-5-9(16(20)21)4-10(18)6-12/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyFVDSREVTKDRFCS-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.30
Rot. Bonds3

About 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid

3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid (PubChem CID 143336294) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid
PubChem CID143336294
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid
SMILESCN1COc2cc(Oc3cc(O)cc(C(=O)O)c3)ccc2C1=O
InChIInChI=1S/C16H13NO6/c1-17-8-22-14-7-11(2-3-13(14)15(17)19)23-12-5-9(16(20)21)4-10(18)6-12/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyFVDSREVTKDRFCS-UHFFFAOYSA-N
XLogP2.30
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid?
The IUPAC name of 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid (CID 143336294) is 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid.
What is the SMILES notation for 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid?
The canonical SMILES for 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid is CN1COc2cc(Oc3cc(O)cc(C(=O)O)c3)ccc2C1=O.
What is the InChIKey of 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid?
The InChIKey is FVDSREVTKDRFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-17-8-22-14-7-11(2-3-13(14)15(17)19)23-12-5-9(16(20)21)4-10(18)6-12/h2-7,18H,8H2,1H3,(H,20,21).
What are the key properties of 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid?
3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid has a molecular weight of 315.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid is sourced from PubChem (CID 143336294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).