3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid

C11H13NO3 — CID 117110738

IUPAC3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid
SMILESCc1ccc2c(c1)OCC(C)(C(=O)O)N2
InChIInChI=1S/C11H13NO3/c1-7-3-4-8-9(5-7)15-6-11(2,12-8)10(13)14/h3-5,12H,6H2,1-2H3,(H,13,14)
InChIKeyAXRMWXPTMHOYTP-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.64
Rot. Bonds1

About 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid

3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid (PubChem CID 117110738) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid
PubChem CID117110738
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid
SMILESCc1ccc2c(c1)OCC(C)(C(=O)O)N2
InChIInChI=1S/C11H13NO3/c1-7-3-4-8-9(5-7)15-6-11(2,12-8)10(13)14/h3-5,12H,6H2,1-2H3,(H,13,14)
InChIKeyAXRMWXPTMHOYTP-UHFFFAOYSA-N
XLogP1.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,7-trimethyl-2,4-dihydro-1,4-benzoxazine
CID 84618421
2-(3,6-dimethyl-2H-1-benzofuran-3-yl)acetic acid
CID 10845939
1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377083
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
6-methyl-1H-4,2,1-benzoxathiazine
CID 91370754
2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid
CID 119026771
3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid
CID 116912879
7-ethyl-3,3-dimethyl-2,4-dihydro-1,4-benzoxazine
CID 90392310
1-(2-methyl-6,11-dihydrobenzo[c][1,5]benzoxazepin-9-yl)ethanone
CID 135039243
2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane
CID 145338198
3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine
CID 115095228
(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 98041254

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid?
The IUPAC name of 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid (CID 117110738) is 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid is Cc1ccc2c(c1)OCC(C)(C(=O)O)N2.
What is the InChIKey of 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid?
The InChIKey is AXRMWXPTMHOYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7-3-4-8-9(5-7)15-6-11(2,12-8)10(13)14/h3-5,12H,6H2,1-2H3,(H,13,14).
What are the key properties of 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid?
3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 117110738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).