3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde

C15H17N3O3 — CID 174323555

IUPAC3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde
SMILESCC(=O)N1CCOc2ccc(C3=NNC(C=O)CC3)cc21
InChIInChI=1S/C15H17N3O3/c1-10(20)18-6-7-21-15-5-2-11(8-14(15)18)13-4-3-12(9-19)16-17-13/h2,5,8-9,12,16H,3-4,6-7H2,1H3
InChIKeyNXHJTFKKERCSBF-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.09
Rot. Bonds2

About 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde

3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde (PubChem CID 174323555) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde.

Molecular Properties

Compound Name3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde
PubChem CID174323555
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde
SMILESCC(=O)N1CCOc2ccc(C3=NNC(C=O)CC3)cc21
InChIInChI=1S/C15H17N3O3/c1-10(20)18-6-7-21-15-5-2-11(8-14(15)18)13-4-3-12(9-19)16-17-13/h2,5,8-9,12,16H,3-4,6-7H2,1H3
InChIKeyNXHJTFKKERCSBF-UHFFFAOYSA-N
XLogP1.09
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-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 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde?
The IUPAC name of 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde (CID 174323555) is 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde.
What is the SMILES notation for 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde?
The canonical SMILES for 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde is CC(=O)N1CCOc2ccc(C3=NNC(C=O)CC3)cc21.
What is the InChIKey of 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde?
The InChIKey is NXHJTFKKERCSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(20)18-6-7-21-15-5-2-11(8-14(15)18)13-4-3-12(9-19)16-17-13/h2,5,8-9,12,16H,3-4,6-7H2,1H3.
What are the key properties of 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde?
3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,4,5,6-tetrahydropyridazine-6-carbaldehyde is sourced from PubChem (CID 174323555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).