3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

C9H9NO3 — CID 3826952

IUPAC3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CNc2ccccc2O1
InChIInChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)
InChIKeyVNTNLTOJGXENIZ-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.94
Rot. Bonds1

About 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 3826952) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
PubChem CID3826952
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CNc2ccccc2O1
InChIInChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)
InChIKeyVNTNLTOJGXENIZ-UHFFFAOYSA-N
XLogP0.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid (CID 3826952) is 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CNc2ccccc2O1.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is VNTNLTOJGXENIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12).
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 3826952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).