2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid

C12H15NO3 — CID 19780143

IUPAC2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
SMILESCN1CC(C)(C)Oc2c(C(=O)O)cccc21
InChIInChI=1S/C12H15NO3/c1-12(2)7-13(3)9-6-4-5-8(11(14)15)10(9)16-12/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyGCHAGTXZRMNEKF-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.99
Rot. Bonds1

About 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid

2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid (PubChem CID 19780143) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
PubChem CID19780143
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
SMILESCN1CC(C)(C)Oc2c(C(=O)O)cccc21
InChIInChI=1S/C12H15NO3/c1-12(2)7-13(3)9-6-4-5-8(11(14)15)10(9)16-12/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyGCHAGTXZRMNEKF-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid (CID 19780143) is 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid is CN1CC(C)(C)Oc2c(C(=O)O)cccc21.
What is the InChIKey of 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is GCHAGTXZRMNEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2)7-13(3)9-6-4-5-8(11(14)15)10(9)16-12/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 19780143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).