(2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid

C11H11NO4 — CID 15450530

IUPAC(2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
SMILESCc1cccc2c1NC(=O)[C@@](C)(C(=O)O)O2
InChIInChI=1S/C11H11NO4/c1-6-4-3-5-7-8(6)12-9(13)11(2,16-7)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/t11-/m0/s1
InChIKeyISHHNQRFNZFNDU-NSHDSACASA-N
MW221.21 g/mol
LogP1.17
Rot. Bonds1

About (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid

(2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 15450530) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
PubChem CID15450530
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
SMILESCc1cccc2c1NC(=O)[C@@](C)(C(=O)O)O2
InChIInChI=1S/C11H11NO4/c1-6-4-3-5-7-8(6)12-9(13)11(2,16-7)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/t11-/m0/s1
InChIKeyISHHNQRFNZFNDU-NSHDSACASA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3399887
Ethyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3378326
(R)-2-Methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylic acid
CID 7091026
2-Ethoxycarbonyl-2-methyl-D-DIBOA
CID 25148444
ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 155525116
5-(1-Hydroxy-ethyl)-2-methoxy-4h-benzo[1,4]oxazin-3-one
CID 10561035
Ethyl 3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylate
CID 11790749
3,4-Dihydro-2,6-dimethyl-3-oxo-2H-1,4-benzoxazine-2-carboxylic acid
CID 21765026
4,8-Dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid
CID 928874
(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
CID 11053207
8-Methoxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid
CID 22690286
(2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
CID 100953473

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid (CID 15450530) is (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid is Cc1cccc2c1NC(=O)[C@@](C)(C(=O)O)O2.
What is the InChIKey of (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is ISHHNQRFNZFNDU-NSHDSACASA-N. The full InChI is InChI=1S/C11H11NO4/c1-6-4-3-5-7-8(6)12-9(13)11(2,16-7)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid?
(2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 15450530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).