4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

C11H13NO3 — CID 127047087

IUPAC4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCCN1CCOc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H13NO3/c1-2-12-5-6-15-10-4-3-8(11(13)14)7-9(10)12/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyYUKGJLQYUAGPCP-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.60
Rot. Bonds2

About 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (PubChem CID 127047087) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
PubChem CID127047087
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCCN1CCOc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H13NO3/c1-2-12-5-6-15-10-4-3-8(11(13)14)7-9(10)12/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyYUKGJLQYUAGPCP-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (CID 127047087) is 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is CCN1CCOc2ccc(C(=O)O)cc21.
What is the InChIKey of 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is YUKGJLQYUAGPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-12-5-6-15-10-4-3-8(11(13)14)7-9(10)12/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 127047087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).