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

C10H9NO4 — CID 535625

IUPAC2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESO=C(O)CN1CC(=O)Oc2ccccc21
InChIInChI=1S/C10H9NO4/c12-9(13)5-11-6-10(14)15-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13)
InChIKeyFYMAUNOZQOLGTF-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.50
Rot. Bonds2

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

2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 535625) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid
PubChem CID535625
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESO=C(O)CN1CC(=O)Oc2ccccc21
InChIInChI=1S/C10H9NO4/c12-9(13)5-11-6-10(14)15-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13)
InChIKeyFYMAUNOZQOLGTF-UHFFFAOYSA-N
XLogP0.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bapta
CID 104751
1,4-Benzoxazine-2,3-dione
CID 77148
(3,4-Dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 21824043
2H-1,4-Benzoxazin-3(4H)-one,4-methyl-
CID 89032
(2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
CID 737119
(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 2735705
(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 3239077
BAPTA Tetramethyl ester
CID 3452402
3,4-Dihydro-2H-1,4-benzoxazine
CID 585096
(2-Methoxyanilino)acetic acid
CID 7275229
3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid
CID 3321885
4-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 3241839

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid (CID 535625) is 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid is O=C(O)CN1CC(=O)Oc2ccccc21.
What is the InChIKey of 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is FYMAUNOZQOLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-9(13)5-11-6-10(14)15-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13).
What are the key properties of 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid?
2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 207.19 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 535625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).