2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid

C12H13NO5 — CID 82063704

IUPAC2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESCC1(C)Oc2cc(O)ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C12H13NO5/c1-12(2)11(17)13(6-10(15)16)8-4-3-7(14)5-9(8)18-12/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyFPYAJXXQPKMBND-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.98
Rot. Bonds2

About 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid

2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82063704) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82063704
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESCC1(C)Oc2cc(O)ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C12H13NO5/c1-12(2)11(17)13(6-10(15)16)8-4-3-7(14)5-9(8)18-12/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyFPYAJXXQPKMBND-UHFFFAOYSA-N
XLogP0.98
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid (CID 82063704) is 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid is CC1(C)Oc2cc(O)ccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is FPYAJXXQPKMBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-12(2)11(17)13(6-10(15)16)8-4-3-7(14)5-9(8)18-12/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 251.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82063704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).