(2-oxo-3H-1,3-benzoxazol-5-yl) acetate

C9H7NO4 — CID 175493063

IUPAC(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
SMILESCC(=O)Oc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H7NO4/c1-5(11)13-6-2-3-8-7(4-6)10-9(12)14-8/h2-4H,1H3,(H,10,12)
InChIKeyBUTNUKHWDOXNID-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.05
Rot. Bonds1

About (2-oxo-3H-1,3-benzoxazol-5-yl) acetate

(2-oxo-3H-1,3-benzoxazol-5-yl) acetate (PubChem CID 175493063) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-5-yl) acetate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
PubChem CID175493063
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
SMILESCC(=O)Oc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H7NO4/c1-5(11)13-6-2-3-8-7(4-6)10-9(12)14-8/h2-4H,1H3,(H,10,12)
InChIKeyBUTNUKHWDOXNID-UHFFFAOYSA-N
XLogP1.05
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-oxo-3H-1,3-benzoxazol-5-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dioxo-1,3-benzoxazin-6-yl) ethyl carbonate
CID 165352900
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
6-(4-methoxybenzoyl)-3H-1,3-benzoxazol-2-one
CID 3059536
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate
CID 130411398
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
N-methyl-2-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115175819
5-[(2-bromo-5-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 103096874
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 110390495

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1,3-benzoxazol-5-yl) acetate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-5-yl) acetate (CID 175493063) is (2-oxo-3H-1,3-benzoxazol-5-yl) acetate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-5-yl) acetate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-5-yl) acetate is CC(=O)Oc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-5-yl) acetate?
The InChIKey is BUTNUKHWDOXNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-5(11)13-6-2-3-8-7(4-6)10-9(12)14-8/h2-4H,1H3,(H,10,12).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-5-yl) acetate?
(2-oxo-3H-1,3-benzoxazol-5-yl) acetate has a molecular weight of 193.16 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-5-yl) acetate is sourced from PubChem (CID 175493063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).