(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid

C11H11NO4 — CID 30772175

IUPAC(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESC[C@@H]1Oc2ccc(C(=O)O)cc2N(C)C1=O
InChIInChI=1S/C11H11NO4/c1-6-10(13)12(2)8-5-7(11(14)15)3-4-9(8)16-6/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyLUJIBMNZMWTEDM-LURJTMIESA-N
MW221.21 g/mol
LogP1.13
Rot. Bonds1

About (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid

(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid (PubChem CID 30772175) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
PubChem CID30772175
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESC[C@@H]1Oc2ccc(C(=O)O)cc2N(C)C1=O
InChIInChI=1S/C11H11NO4/c1-6-10(13)12(2)8-5-7(11(14)15)3-4-9(8)16-6/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyLUJIBMNZMWTEDM-LURJTMIESA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874
6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714875
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
CID 82479708
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
2,4-dimethyl-6-[2-(propan-2-ylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100941
6-(2,6-dimethylpiperidine-1-carbonyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 110683186
(2S)-2,4-dimethyl-6-(piperidine-4-carbonyl)-1,4-benzoxazin-3-one
CID 51713867
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
N-(3,4-difluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683250
N-(4-methoxyphenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683224

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid (CID 30772175) is (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid is C[C@@H]1Oc2ccc(C(=O)O)cc2N(C)C1=O.
What is the InChIKey of (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is LUJIBMNZMWTEDM-LURJTMIESA-N. The full InChI is InChI=1S/C11H11NO4/c1-6-10(13)12(2)8-5-7(11(14)15)3-4-9(8)16-6/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 30772175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).