ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate

C11H11NO4 — CID 11790749

IUPACethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2ccccc2NC1=O
InChIInChI=1S/C11H11NO4/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyBWBYABMNPWWVQA-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.95
Rot. Bonds2

About ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 11790749) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID11790749
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2ccccc2NC1=O
InChIInChI=1S/C11H11NO4/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyBWBYABMNPWWVQA-UHFFFAOYSA-N
XLogP0.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 11790749) is ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1Oc2ccccc2NC1=O.
What is the InChIKey of ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is BWBYABMNPWWVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,9H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 11790749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).