ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C15H18ClNO4 — CID 42625435

IUPACethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2c(C)c(C)c(Cl)c(C)c2NC1=O
InChIInChI=1S/C15H18ClNO4/c1-6-20-14(19)15(5)13(18)17-11-9(4)10(16)7(2)8(3)12(11)21-15/h6H2,1-5H3,(H,17,18)
InChIKeyJDEWFQPVEZDYMW-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.92
Rot. Bonds2

About ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 42625435) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID42625435
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Nameethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2c(C)c(C)c(Cl)c(C)c2NC1=O
InChIInChI=1S/C15H18ClNO4/c1-6-20-14(19)15(5)13(18)17-11-9(4)10(16)7(2)8(3)12(11)21-15/h6H2,1-5H3,(H,17,18)
InChIKeyJDEWFQPVEZDYMW-UHFFFAOYSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl (4aR,8aR)-2-methyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazine-2-carboxylate
CID 131720887
ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938313
ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97458335
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
ethyl 4-(methoxycarbonylamino)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 10563269
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
CID 10541162
(2R)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 100953485
ethyl 4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
CID 13278104
ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 15956416

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 42625435) is ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2c(C)c(C)c(Cl)c(C)c2NC1=O.
What is the InChIKey of ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is JDEWFQPVEZDYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-6-20-14(19)15(5)13(18)17-11-9(4)10(16)7(2)8(3)12(11)21-15/h6H2,1-5H3,(H,17,18).
What are the key properties of ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 311.77 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 42625435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).