methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C11H10ClNO4 — CID 7170820

IUPACmethyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@]1(C)Oc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C11H10ClNO4/c1-11(10(15)16-2)9(14)13-7-4-3-6(12)5-8(7)17-11/h3-5H,1-2H3,(H,13,14)/t11-/m1/s1
InChIKeyLIVPHSCZENWVSS-LLVKDONJSA-N
MW255.66 g/mol
LogP1.60
Rot. Bonds1

About methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 7170820) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID7170820
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Namemethyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@]1(C)Oc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C11H10ClNO4/c1-11(10(15)16-2)9(14)13-7-4-3-6(12)5-8(7)17-11/h3-5H,1-2H3,(H,13,14)/t11-/m1/s1
InChIKeyLIVPHSCZENWVSS-LLVKDONJSA-N
XLogP1.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.60
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 methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 7170820) is methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is COC(=O)[C@]1(C)Oc2cc(Cl)ccc2NC1=O.
What is the InChIKey of methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is LIVPHSCZENWVSS-LLVKDONJSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-11(10(15)16-2)9(14)13-7-4-3-6(12)5-8(7)17-11/h3-5H,1-2H3,(H,13,14)/t11-/m1/s1.
What are the key properties of methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 255.66 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 7170820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).