2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde

C9H7NO3 — CID 84767255

IUPAC2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde
SMILESO=Cc1cccc2c1NC(=O)OC2
InChIInChI=1S/C9H7NO3/c11-4-6-2-1-3-7-5-13-9(12)10-8(6)7/h1-4H,5H2,(H,10,12)
InChIKeyTYZYMYOZBFTEQT-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.56
Rot. Bonds1

About 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde

2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde (PubChem CID 84767255) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde.

Molecular Properties

Compound Name2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde
PubChem CID84767255
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde
SMILESO=Cc1cccc2c1NC(=O)OC2
InChIInChI=1S/C9H7NO3/c11-4-6-2-1-3-7-5-13-9(12)10-8(6)7/h1-4H,5H2,(H,10,12)
InChIKeyTYZYMYOZBFTEQT-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde?
The IUPAC name of 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde (CID 84767255) is 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde.
What is the SMILES notation for 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde?
The canonical SMILES for 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde is O=Cc1cccc2c1NC(=O)OC2.
What is the InChIKey of 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde?
The InChIKey is TYZYMYOZBFTEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-4-6-2-1-3-7-5-13-9(12)10-8(6)7/h1-4H,5H2,(H,10,12).
What are the key properties of 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde?
2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde has a molecular weight of 177.16 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde is sourced from PubChem (CID 84767255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).