3-oxo-4H-1,4-benzoxazine-6-carbaldehyde

C9H7NO3 — CID 10773638

IUPAC3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C9H7NO3/c11-4-6-1-2-8-7(3-6)10-9(12)5-13-8/h1-4H,5H2,(H,10,12)
InChIKeyVHKABBARGFUYOF-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.83
Rot. Bonds1

About 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde

3-oxo-4H-1,4-benzoxazine-6-carbaldehyde (PubChem CID 10773638) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
PubChem CID10773638
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C9H7NO3/c11-4-6-1-2-8-7(3-6)10-9(12)5-13-8/h1-4H,5H2,(H,10,12)
InChIKeyVHKABBARGFUYOF-UHFFFAOYSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde (CID 10773638) is 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde is O=Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is VHKABBARGFUYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-4-6-1-2-8-7(3-6)10-9(12)5-13-8/h1-4H,5H2,(H,10,12).
What are the key properties of 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
3-oxo-4H-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 177.16 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 10773638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).