8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C11H10N2O3 — CID 84622767

IUPAC8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Oc2c(C#N)cccc21
InChIInChI=1S/C11H10N2O3/c1-13-6-9(11(14)15)16-10-7(5-12)3-2-4-8(10)13/h2-4,9H,6H2,1H3,(H,14,15)
InChIKeyWPLLEQLPOSQCAK-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.84
Rot. Bonds1

About 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 84622767) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID84622767
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Oc2c(C#N)cccc21
InChIInChI=1S/C11H10N2O3/c1-13-6-9(11(14)15)16-10-7(5-12)3-2-4-8(10)13/h2-4,9H,6H2,1H3,(H,14,15)
InChIKeyWPLLEQLPOSQCAK-UHFFFAOYSA-N
XLogP0.84
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 84622767) is 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CN1CC(C(=O)O)Oc2c(C#N)cccc21.
What is the InChIKey of 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is WPLLEQLPOSQCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-13-6-9(11(14)15)16-10-7(5-12)3-2-4-8(10)13/h2-4,9H,6H2,1H3,(H,14,15).
What are the key properties of 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 84622767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).