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

C9H9NO4 — CID 117110717

IUPAC6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
SMILESO=C(O)C1COc2ccc(O)cc2N1
InChIInChI=1S/C9H9NO4/c11-5-1-2-8-6(3-5)10-7(4-14-8)9(12)13/h1-3,7,10-11H,4H2,(H,12,13)
InChIKeyMKRRCUQBYOELEP-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.65
Rot. Bonds1

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

6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid (PubChem CID 117110717) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
PubChem CID117110717
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
SMILESO=C(O)C1COc2ccc(O)cc2N1
InChIInChI=1S/C9H9NO4/c11-5-1-2-8-6(3-5)10-7(4-14-8)9(12)13/h1-3,7,10-11H,4H2,(H,12,13)
InChIKeyMKRRCUQBYOELEP-UHFFFAOYSA-N
XLogP0.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The IUPAC name of 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid (CID 117110717) is 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The canonical SMILES for 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid is O=C(O)C1COc2ccc(O)cc2N1.
What is the InChIKey of 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The InChIKey is MKRRCUQBYOELEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-5-1-2-8-6(3-5)10-7(4-14-8)9(12)13/h1-3,7,10-11H,4H2,(H,12,13).
What are the key properties of 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid has a molecular weight of 195.17 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 117110717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).