2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid

C12H13NO4 — CID 117341832

IUPAC2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid
SMILESCC1(C)Oc2ccc(CC(=O)O)cc2NC1=O
InChIInChI=1S/C12H13NO4/c1-12(2)11(16)13-8-5-7(6-10(14)15)3-4-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyFOIIFSDBOYYBIB-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.42
Rot. Bonds2

About 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid

2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid (PubChem CID 117341832) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid
PubChem CID117341832
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid
SMILESCC1(C)Oc2ccc(CC(=O)O)cc2NC1=O
InChIInChI=1S/C12H13NO4/c1-12(2)11(16)13-8-5-7(6-10(14)15)3-4-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyFOIIFSDBOYYBIB-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid?
The IUPAC name of 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid (CID 117341832) is 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid?
The canonical SMILES for 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid is CC1(C)Oc2ccc(CC(=O)O)cc2NC1=O.
What is the InChIKey of 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid?
The InChIKey is FOIIFSDBOYYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2)11(16)13-8-5-7(6-10(14)15)3-4-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid?
2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid is sourced from PubChem (CID 117341832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).