3-oxo-4H-1,4-benzoxazine-8-carboxylic acid

C9H7NO4 — CID 18354941

IUPAC3-oxo-4H-1,4-benzoxazine-8-carboxylic acid
SMILESO=C1COc2c(cccc2C(=O)O)N1
InChIInChI=1S/C9H7NO4/c11-7-4-14-8-5(9(12)13)2-1-3-6(8)10-7/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyGFIIVSMKGXZHJK-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.72
Rot. Bonds1

About 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid

3-oxo-4H-1,4-benzoxazine-8-carboxylic acid (PubChem CID 18354941) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4H-1,4-benzoxazine-8-carboxylic acid
PubChem CID18354941
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name3-oxo-4H-1,4-benzoxazine-8-carboxylic acid
SMILESO=C1COc2c(cccc2C(=O)O)N1
InChIInChI=1S/C9H7NO4/c11-7-4-14-8-5(9(12)13)2-1-3-6(8)10-7/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyGFIIVSMKGXZHJK-UHFFFAOYSA-N
XLogP0.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid (CID 18354941) is 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid is O=C1COc2c(cccc2C(=O)O)N1.
What is the InChIKey of 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is GFIIVSMKGXZHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-7-4-14-8-5(9(12)13)2-1-3-6(8)10-7/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid?
3-oxo-4H-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 18354941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).