methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C12H13NO4 — CID 10944406

IUPACmethyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@]1(C)Oc2ccc(C)cc2NC1=O
InChIInChI=1S/C12H13NO4/c1-7-4-5-9-8(6-7)13-10(14)12(2,17-9)11(15)16-3/h4-6H,1-3H3,(H,13,14)/t12-/m1/s1
InChIKeyLINQPNQXWCFLNH-GFCCVEGCSA-N
MW235.24 g/mol
LogP1.26
Rot. Bonds1

About methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 10944406) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID10944406
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@]1(C)Oc2ccc(C)cc2NC1=O
InChIInChI=1S/C12H13NO4/c1-7-4-5-9-8(6-7)13-10(14)12(2,17-9)11(15)16-3/h4-6H,1-3H3,(H,13,14)/t12-/m1/s1
InChIKeyLINQPNQXWCFLNH-GFCCVEGCSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.26
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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Related Compounds

2,6-dimethyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769872
methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 7170820
N-(2,6-dimethylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796217
N-butan-2-yl-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768481
N-(2,5-dimethoxyphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796216
2,6-dimethyl-N-[4-(methylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768550
N-(3-carbamoylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686410
N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796236
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769466
N-[(2-chlorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768490
N-[(3-fluorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686412
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769864

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 10944406) is methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is COC(=O)[C@]1(C)Oc2ccc(C)cc2NC1=O.
What is the InChIKey of methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is LINQPNQXWCFLNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-4-5-9-8(6-7)13-10(14)12(2,17-9)11(15)16-3/h4-6H,1-3H3,(H,13,14)/t12-/m1/s1.
What are the key properties of methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 10944406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).