(2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate

C10H7NO5 — CID 10775330

IUPAC(2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate
SMILESCC(=O)Oc1cccc2c(=O)oc(=O)[nH]c12
InChIInChI=1S/C10H7NO5/c1-5(12)15-7-4-2-3-6-8(7)11-10(14)16-9(6)13/h2-4H,1H3,(H,11,14)
InChIKeyLMVLHTQJBQRKHM-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.41
Rot. Bonds1

About (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate

(2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate (PubChem CID 10775330) has the molecular formula C10H7NO5 and a molecular weight of 221.17 g/mol. Its IUPAC name is (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate.

Molecular Properties

Compound Name(2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate
PubChem CID10775330
Molecular FormulaC10H7NO5
Molecular Weight221.17 g/mol
Exact Mass221.03
IUPAC Name(2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate
SMILESCC(=O)Oc1cccc2c(=O)oc(=O)[nH]c12
InChIInChI=1S/C10H7NO5/c1-5(12)15-7-4-2-3-6-8(7)11-10(14)16-9(6)13/h2-4H,1H3,(H,11,14)
InChIKeyLMVLHTQJBQRKHM-UHFFFAOYSA-N
XLogP0.41
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
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(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate
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(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
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(2-acetyloxy-3-methoxyphenyl) acetate
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2,6-diacetyloxybenzoic acid
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(2-acetyloxy-3-fluorophenyl) acetate
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7-chloro-8-methyl-1H-3,1-benzoxazine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate?
The IUPAC name of (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate (CID 10775330) is (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate.
What is the SMILES notation for (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate?
The canonical SMILES for (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate is CC(=O)Oc1cccc2c(=O)oc(=O)[nH]c12.
What is the InChIKey of (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate?
The InChIKey is LMVLHTQJBQRKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5/c1-5(12)15-7-4-2-3-6-8(7)11-10(14)16-9(6)13/h2-4H,1H3,(H,11,14).
What are the key properties of (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate?
(2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate has a molecular weight of 221.17 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate is sourced from PubChem (CID 10775330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).