(2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate

C11H9NO4 — CID 58341844

IUPAC(2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H9NO4/c1-6(2)10(13)15-7-3-4-8-9(5-7)16-11(14)12-8/h3-5H,1H2,2H3,(H,12,14)
InChIKeySVGLNVZTLSQYMN-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.60
Rot. Bonds2

About (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate

(2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate (PubChem CID 58341844) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate
PubChem CID58341844
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name(2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H9NO4/c1-6(2)10(13)15-7-3-4-8-9(5-7)16-11(14)12-8/h3-5H,1H2,2H3,(H,12,14)
InChIKeySVGLNVZTLSQYMN-UHFFFAOYSA-N
XLogP1.60
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate (CID 58341844) is (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate?
The InChIKey is SVGLNVZTLSQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-6(2)10(13)15-7-3-4-8-9(5-7)16-11(14)12-8/h3-5H,1H2,2H3,(H,12,14).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate?
(2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate has a molecular weight of 219.20 g/mol, XLogP of 1.60, 2 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-6-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58341844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).