ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate

C12H13NO5 — CID 25148444

IUPACethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2ccccc2N(O)C1=O
InChIInChI=1S/C12H13NO5/c1-3-17-11(15)12(2)10(14)13(16)8-6-4-5-7-9(8)18-12/h4-7,16H,3H2,1-2H3
InChIKeyGVQSMTZEZRJLHP-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.12
Rot. Bonds2

About ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate

ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate (PubChem CID 25148444) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
PubChem CID25148444
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2ccccc2N(O)C1=O
InChIInChI=1S/C12H13NO5/c1-3-17-11(15)12(2)10(14)13(16)8-6-4-5-7-9(8)18-12/h4-7,16H,3H2,1-2H3
InChIKeyGVQSMTZEZRJLHP-UHFFFAOYSA-N
XLogP1.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate (CID 25148444) is ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2ccccc2N(O)C1=O.
What is the InChIKey of ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The InChIKey is GVQSMTZEZRJLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-17-11(15)12(2)10(14)13(16)8-6-4-5-7-9(8)18-12/h4-7,16H,3H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate?
ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-methyl-3-oxo-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 25148444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).