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

C9H9NO3 — CID 53403838

IUPAC3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C9H9NO3/c11-9(12)6-1-2-8-7(5-6)10-3-4-13-8/h1-2,5,10H,3-4H2,(H,11,12)
InChIKeyDEDBZPKNGZROQL-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.19
Rot. Bonds1

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

3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (PubChem CID 53403838) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
PubChem CID53403838
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C9H9NO3/c11-9(12)6-1-2-8-7(5-6)10-3-4-13-8/h1-2,5,10H,3-4H2,(H,11,12)
InChIKeyDEDBZPKNGZROQL-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.19
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-6-carboxylic acid?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (CID 53403838) is 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)NCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is DEDBZPKNGZROQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(12)6-1-2-8-7(5-6)10-3-4-13-8/h1-2,5,10H,3-4H2,(H,11,12).
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 179.18 g/mol, XLogP of 1.19, 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-6-carboxylic acid is sourced from PubChem (CID 53403838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).