4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C11H13NO3 — CID 84620861

IUPAC4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCc1cccc2c1N(C)CC(C(=O)O)O2
InChIInChI=1S/C11H13NO3/c1-7-4-3-5-8-10(7)12(2)6-9(15-8)11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14)
InChIKeyWTONPMPDUSAZCZ-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.28
Rot. Bonds1

About 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 84620861) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID84620861
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCc1cccc2c1N(C)CC(C(=O)O)O2
InChIInChI=1S/C11H13NO3/c1-7-4-3-5-8-10(7)12(2)6-9(15-8)11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14)
InChIKeyWTONPMPDUSAZCZ-UHFFFAOYSA-N
XLogP1.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84621046
4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid
CID 117008757
4,5-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84624389
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84622767
7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84622763
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 107112275
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43210831
N-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163392818
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 173096627

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 84620861) is 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is Cc1cccc2c1N(C)CC(C(=O)O)O2.
What is the InChIKey of 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is WTONPMPDUSAZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7-4-3-5-8-10(7)12(2)6-9(15-8)11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14).
What are the key properties of 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 84620861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).