3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde

C8H6N2O3 — CID 118380684

IUPAC3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
SMILESO=Cc1cnc2c(c1)OCC(=O)N2
InChIInChI=1S/C8H6N2O3/c11-3-5-1-6-8(9-2-5)10-7(12)4-13-6/h1-3H,4H2,(H,9,10,12)
InChIKeyCHBQXFYUXNQJGC-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.22
Rot. Bonds1

About 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde

3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde (PubChem CID 118380684) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde.

Molecular Properties

Compound Name3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
PubChem CID118380684
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
SMILESO=Cc1cnc2c(c1)OCC(=O)N2
InChIInChI=1S/C8H6N2O3/c11-3-5-1-6-8(9-2-5)10-7(12)4-13-6/h1-3H,4H2,(H,9,10,12)
InChIKeyCHBQXFYUXNQJGC-UHFFFAOYSA-N
XLogP0.22
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-pentan-3-yl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 126576056
7-(2-methylbutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 90962304
7-fluoro-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carbaldehyde
CID 89348149
N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enamide
CID 66780925
7-(2-methoxyphenyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 117000658
2-ethyl-8H-pyrimido[5,4-b][1,4]oxazin-7-one
CID 57250075
7-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123256089
7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123884809
7-sulfanyl-4H-[1,4]oxazino[3,2-b]quinolin-3-one
CID 155176000
2-aminopyridin-3-ol;7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one;molecular bromine;4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 159074893
7-chloro-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 55265376
7-iodo-4H-pyrido[4,3-b][1,4]oxazin-3-one
CID 147566654

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde?
The IUPAC name of 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde (CID 118380684) is 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde.
What is the SMILES notation for 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde?
The canonical SMILES for 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde is O=Cc1cnc2c(c1)OCC(=O)N2.
What is the InChIKey of 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde?
The InChIKey is CHBQXFYUXNQJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c11-3-5-1-6-8(9-2-5)10-7(12)4-13-6/h1-3H,4H2,(H,9,10,12).
What are the key properties of 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde?
3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde has a molecular weight of 178.15 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde is sourced from PubChem (CID 118380684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).