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

C12H13NO4 — CID 100953477

IUPACmethyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@]1(C)Oc2cc(C)ccc2NC1=O
InChIInChI=1S/C12H13NO4/c1-7-4-5-8-9(6-7)17-12(2,10(14)13-8)11(15)16-3/h4-6H,1-3H3,(H,13,14)/t12-/m1/s1
InChIKeyKHCFDWOOBRAACY-GFCCVEGCSA-N
MW235.24 g/mol
LogP1.26
Rot. Bonds1

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

methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 100953477) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID100953477
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@]1(C)Oc2cc(C)ccc2NC1=O
InChIInChI=1S/C12H13NO4/c1-7-4-5-8-9(6-7)17-12(2,10(14)13-8)11(15)16-3/h4-6H,1-3H3,(H,13,14)/t12-/m1/s1
InChIKeyKHCFDWOOBRAACY-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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Launch Full Analysis

Related Compounds

Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
2H-1,4-Benzoxazine-3(4H)-one, 6-methyl-
CID 2763839
2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 10607395
2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3399887
[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate
CID 4030924
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 25163478
Methyl 3,4-dihydro-2,2-dimethyl-3-oxo-2H-1,4-benzoxazine-7-carboxylate
CID 10585820
2-[(4-Methylphenyl)amino]-2-oxoethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 4855940
N-(3-methoxybenzyl)-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 3851973
methyl 4-[(3,5-dimethylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435462
6-Ethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 50878733
2,2,6-Trimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 2801241

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 100953477) is methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is COC(=O)[C@]1(C)Oc2cc(C)ccc2NC1=O.
What is the InChIKey of methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is KHCFDWOOBRAACY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-4-5-8-9(6-7)17-12(2,10(14)13-8)11(15)16-3/h4-6H,1-3H3,(H,13,14)/t12-/m1/s1.
What are the key properties of methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
methyl (2R)-2,7-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)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100953477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).