2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid

C12H9NO8 — CID 10732602

IUPAC2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid
SMILESCOC(=O)Oc1cccc2c(=O)n(CC(=O)O)c(=O)oc12
InChIInChI=1S/C12H9NO8/c1-19-12(18)20-7-4-2-3-6-9(7)21-11(17)13(10(6)16)5-8(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeyAXYKSPZONGZELE-UHFFFAOYSA-N
MW295.20 g/mol
LogP0.18
Rot. Bonds3

About 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid

2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid (PubChem CID 10732602) has the molecular formula C12H9NO8 and a molecular weight of 295.20 g/mol. Its IUPAC name is 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid
PubChem CID10732602
Molecular FormulaC12H9NO8
Molecular Weight295.20 g/mol
Exact Mass295.03
IUPAC Name2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid
SMILESCOC(=O)Oc1cccc2c(=O)n(CC(=O)O)c(=O)oc12
InChIInChI=1S/C12H9NO8/c1-19-12(18)20-7-4-2-3-6-9(7)21-11(17)13(10(6)16)5-8(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeyAXYKSPZONGZELE-UHFFFAOYSA-N
XLogP0.18
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid?
The IUPAC name of 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid (CID 10732602) is 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid.
What is the SMILES notation for 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid?
The canonical SMILES for 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid is COC(=O)Oc1cccc2c(=O)n(CC(=O)O)c(=O)oc12.
What is the InChIKey of 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid?
The InChIKey is AXYKSPZONGZELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO8/c1-19-12(18)20-7-4-2-3-6-9(7)21-11(17)13(10(6)16)5-8(14)15/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid?
2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid has a molecular weight of 295.20 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid is sourced from PubChem (CID 10732602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).