methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate

C11H9NO4 — CID 50878116

IUPACmethyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate
SMILESCOC(=O)/C=C1/Oc2ccccc2NC1=O
InChIInChI=1S/C11H9NO4/c1-15-10(13)6-9-11(14)12-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,12,14)/b9-6+
InChIKeyPSMQHDIICKBXEF-RMKNXTFCSA-N
MW219.20 g/mol
LogP1.07
Rot. Bonds1

About methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate

methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate (PubChem CID 50878116) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate
PubChem CID50878116
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namemethyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate
SMILESCOC(=O)/C=C1/Oc2ccccc2NC1=O
InChIInChI=1S/C11H9NO4/c1-15-10(13)6-9-11(14)12-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,12,14)/b9-6+
InChIKeyPSMQHDIICKBXEF-RMKNXTFCSA-N
XLogP1.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate (CID 50878116) is methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate is COC(=O)/C=C1/Oc2ccccc2NC1=O.
What is the InChIKey of methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate?
The InChIKey is PSMQHDIICKBXEF-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H9NO4/c1-15-10(13)6-9-11(14)12-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,12,14)/b9-6+.
What are the key properties of methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate?
methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate has a molecular weight of 219.20 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-oxo-4H-1,4-benzoxazin-2-ylidene)acetate is sourced from PubChem (CID 50878116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).