lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate

C12H11LiN2O2Se — CID 135052600

IUPAClithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate
SMILESCCOC(=O)C1N=[C-][Se]/C1=N\c1ccccc1.[Li+]
InChIInChI=1S/C12H11N2O2Se.Li/c1-2-16-12(15)10-11(17-8-13-10)14-9-6-4-3-5-7-9;/h3-7,10H,2H2,1H3;/q-1;+1/b14-11-;
InChIKeySHFWANXJEOWJJN-IRIIKGHASA-N
MW301.13 g/mol
LogP-1.72
Rot. Bonds3

About lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate

lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate (PubChem CID 135052600) has the molecular formula C12H11LiN2O2Se and a molecular weight of 301.13 g/mol. Its IUPAC name is lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate.

Molecular Properties

Compound Namelithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate
PubChem CID135052600
Molecular FormulaC12H11LiN2O2Se
Molecular Weight301.13 g/mol
Exact Mass302.01
IUPAC Namelithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate
SMILESCCOC(=O)C1N=[C-][Se]/C1=N\c1ccccc1.[Li+]
InChIInChI=1S/C12H11N2O2Se.Li/c1-2-16-12(15)10-11(17-8-13-10)14-9-6-4-3-5-7-9;/h3-7,10H,2H2,1H3;/q-1;+1/b14-11-;
InChIKeySHFWANXJEOWJJN-IRIIKGHASA-N
XLogP-1.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate
CID 92529663
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
ethyl 3,4-bis(phenylimino)thietane-2-carboxylate
CID 101013302
ethyl 2-phenyliminoacetate
CID 7095267
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 3-(2-chlorophenyl)-2H-azirine-2-carboxylate
CID 71574107
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate
CID 26475706
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796

Frequently Asked Questions

What is the IUPAC name of lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate?
The IUPAC name of lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate (CID 135052600) is lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate.
What is the SMILES notation for lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate?
The canonical SMILES for lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate is CCOC(=O)C1N=[C-][Se]/C1=N\c1ccccc1.[Li+].
What is the InChIKey of lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate?
The InChIKey is SHFWANXJEOWJJN-IRIIKGHASA-N. The full InChI is InChI=1S/C12H11N2O2Se.Li/c1-2-16-12(15)10-11(17-8-13-10)14-9-6-4-3-5-7-9;/h3-7,10H,2H2,1H3;/q-1;+1/b14-11-;.
What are the key properties of lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate?
lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate has a molecular weight of 301.13 g/mol, XLogP of -1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate is sourced from PubChem (CID 135052600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).