prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate

C13H11NO5 — CID 69341366

IUPACprop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate
SMILESC=CCOC(=O)n1c(=O)oc2cc(C(C)=O)ccc21
InChIInChI=1S/C13H11NO5/c1-3-6-18-12(16)14-10-5-4-9(8(2)15)7-11(10)19-13(14)17/h3-5,7H,1,6H2,2H3
InChIKeyVUMWMAKVPMDGJG-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.97
Rot. Bonds3

About prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate

prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate (PubChem CID 69341366) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate
PubChem CID69341366
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Nameprop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate
SMILESC=CCOC(=O)n1c(=O)oc2cc(C(C)=O)ccc21
InChIInChI=1S/C13H11NO5/c1-3-6-18-12(16)14-10-5-4-9(8(2)15)7-11(10)19-13(14)17/h3-5,7H,1,6H2,2H3
InChIKeyVUMWMAKVPMDGJG-UHFFFAOYSA-N
XLogP1.97
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate 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

N-(4-acetylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766586
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
(6-acetyl-2-oxo-1,3-benzoxazol-3-yl) N-benzylcarbamate
CID 69115907
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
7-acetyl-1-methyl-3,1-benzoxazine-2,4-dione
CID 59492146
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
benzyl 2-oxo-1,3-benzoxazole-3-carboxylate
CID 56688108
6-methyl-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 73054095
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one
CID 143767707
N-(3,4-dimethoxyphenyl)-2-oxo-3-prop-2-enyl-1,3-benzoxazole-5-carboxamide
CID 53084910

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate?
The IUPAC name of prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate (CID 69341366) is prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate is C=CCOC(=O)n1c(=O)oc2cc(C(C)=O)ccc21.
What is the InChIKey of prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate?
The InChIKey is VUMWMAKVPMDGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-3-6-18-12(16)14-10-5-4-9(8(2)15)7-11(10)19-13(14)17/h3-5,7H,1,6H2,2H3.
What are the key properties of prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate?
prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-acetyl-2-oxo-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 69341366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).