dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate

C16H12N2O6 — CID 13181341

IUPACdimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate
SMILESCOC(=O)c1c2nc3c(C(=O)OC)cccc3oc-2cc(=O)c1N
InChIInChI=1S/C16H12N2O6/c1-22-15(20)7-4-3-5-9-13(7)18-14-10(24-9)6-8(19)12(17)11(14)16(21)23-2/h3-6H,17H2,1-2H3
InChIKeyFJGDFTXAJSTDKU-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.45
Rot. Bonds2

About dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate

dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate (PubChem CID 13181341) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate
PubChem CID13181341
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Namedimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate
SMILESCOC(=O)c1c2nc3c(C(=O)OC)cccc3oc-2cc(=O)c1N
InChIInChI=1S/C16H12N2O6/c1-22-15(20)7-4-3-5-9-13(7)18-14-10(24-9)6-8(19)12(17)11(14)16(21)23-2/h3-6H,17H2,1-2H3
InChIKeyFJGDFTXAJSTDKU-UHFFFAOYSA-N
XLogP1.45
TPSA121.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate 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 dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate?
The IUPAC name of dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate (CID 13181341) is dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate.
What is the SMILES notation for dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate?
The canonical SMILES for dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate is COC(=O)c1c2nc3c(C(=O)OC)cccc3oc-2cc(=O)c1N.
What is the InChIKey of dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate?
The InChIKey is FJGDFTXAJSTDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-22-15(20)7-4-3-5-9-13(7)18-14-10(24-9)6-8(19)12(17)11(14)16(21)23-2/h3-6H,17H2,1-2H3.
What are the key properties of dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate?
dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate has a molecular weight of 328.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-3-oxophenoxazine-1,9-dicarboxylate is sourced from PubChem (CID 13181341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).