diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate

C12H14N4O4 — CID 98572343

IUPACdiethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate
SMILES[H]/N=C(C(=N/[H])/[C@@H](C#N)C(=O)OCC)\[C@H](C#N)C(=O)OCC
InChIInChI=1S/C12H14N4O4/c1-3-19-11(17)7(5-13)9(15)10(16)8(6-14)12(18)20-4-2/h7-8,15-16H,3-4H2,1-2H3/b15-9+,16-10+/t7-,8+
InChIKeyXQPWSCCRZIVLJM-PIRXNGQCSA-N
MW278.27 g/mol
LogP0.43
Rot. Bonds7

About diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate

diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate (PubChem CID 98572343) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate.

Molecular Properties

Compound Namediethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate
PubChem CID98572343
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Namediethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate
SMILES[H]/N=C(C(=N/[H])/[C@@H](C#N)C(=O)OCC)\[C@H](C#N)C(=O)OCC
InChIInChI=1S/C12H14N4O4/c1-3-19-11(17)7(5-13)9(15)10(16)8(6-14)12(18)20-4-2/h7-8,15-16H,3-4H2,1-2H3/b15-9+,16-10+/t7-,8+
InChIKeyXQPWSCCRZIVLJM-PIRXNGQCSA-N
XLogP0.43
TPSA147.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate?
The IUPAC name of diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate (CID 98572343) is diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate.
What is the SMILES notation for diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate?
The canonical SMILES for diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate is [H]/N=C(C(=N/[H])/[C@@H](C#N)C(=O)OCC)\[C@H](C#N)C(=O)OCC.
What is the InChIKey of diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate?
The InChIKey is XQPWSCCRZIVLJM-PIRXNGQCSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-19-11(17)7(5-13)9(15)10(16)8(6-14)12(18)20-4-2/h7-8,15-16H,3-4H2,1-2H3/b15-9+,16-10+/t7-,8+.
What are the key properties of diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate?
diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate has a molecular weight of 278.27 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-2,5-dicyano-3,4-diiminohexanedioate is sourced from PubChem (CID 98572343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).