dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate

C12H10O4Se3 — CID 14091570

IUPACdimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[Se]C(=C2C=C[Se]C=C2)[Se]1
InChIInChI=1S/C12H10O4Se3/c1-15-10(13)8-9(11(14)16-2)19-12(18-8)7-3-5-17-6-4-7/h3-6H,1-2H3
InChIKeyXBGWNHYMZBIJKL-UHFFFAOYSA-N
MW455.09 g/mol
LogP-0.08
Rot. Bonds2

About dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate

dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate (PubChem CID 14091570) has the molecular formula C12H10O4Se3 and a molecular weight of 455.09 g/mol. Its IUPAC name is dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
PubChem CID14091570
Molecular FormulaC12H10O4Se3
Molecular Weight455.09 g/mol
Exact Mass457.81
IUPAC Namedimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[Se]C(=C2C=C[Se]C=C2)[Se]1
InChIInChI=1S/C12H10O4Se3/c1-15-10(13)8-9(11(14)16-2)19-12(18-8)7-3-5-17-6-4-7/h3-6H,1-2H3
InChIKeyXBGWNHYMZBIJKL-UHFFFAOYSA-N
XLogP-0.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.09
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Carbanide;dimethyl 2-ethenylbut-2-enedioate;rhodium
CID 134866986
CID 134881454
CID 134881454
dimethyl (2E,5E)-4-(1,3-diselenol-2-ylidene)hepta-2,5-dienedioate
CID 11057932
Dimethyl 4-propan-2-ylideneselenopyran-2,6-dicarboxylate
CID 15880541
Dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 14091568
Dimethyl 2-thiopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate
CID 14091569
Dimethyl 1-methyl-4-propan-2-ylideneselenopyran-1-ium-2,6-dicarboxylate
CID 15880534

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate (CID 14091570) is dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[Se]C(=C2C=C[Se]C=C2)[Se]1.
What is the InChIKey of dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate?
The InChIKey is XBGWNHYMZBIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4Se3/c1-15-10(13)8-9(11(14)16-2)19-12(18-8)7-3-5-17-6-4-7/h3-6H,1-2H3.
What are the key properties of dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate?
dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate has a molecular weight of 455.09 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-selenopyran-4-ylidene-1,3-diselenole-4,5-dicarboxylate is sourced from PubChem (CID 14091570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).