dicyano (E)-2,3-diethylbut-2-enedioate

C10H10N2O4 — CID 74764625

IUPACdicyano (E)-2,3-diethylbut-2-enedioate
SMILESCC/C(C(=O)OC#N)=C(/CC)C(=O)OC#N
InChIInChI=1S/C10H10N2O4/c1-3-7(9(13)15-5-11)8(4-2)10(14)16-6-12/h3-4H2,1-2H3/b8-7+
InChIKeyRQESXJVHCAIJME-BQYQJAHWSA-N
MW222.20 g/mol
LogP1.15
Rot. Bonds4

About dicyano (E)-2,3-diethylbut-2-enedioate

dicyano (E)-2,3-diethylbut-2-enedioate (PubChem CID 74764625) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is dicyano (E)-2,3-diethylbut-2-enedioate.

Molecular Properties

Compound Namedicyano (E)-2,3-diethylbut-2-enedioate
PubChem CID74764625
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namedicyano (E)-2,3-diethylbut-2-enedioate
SMILESCC/C(C(=O)OC#N)=C(/CC)C(=O)OC#N
InChIInChI=1S/C10H10N2O4/c1-3-7(9(13)15-5-11)8(4-2)10(14)16-6-12/h3-4H2,1-2H3/b8-7+
InChIKeyRQESXJVHCAIJME-BQYQJAHWSA-N
XLogP1.15
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyano 2-ethylbut-2-enoate
CID 174853134
2-(dicyanomethylidene)butanoic acid
CID 129021812
cyano 2-methylbut-2-enoate
CID 154195789
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
cyano 2-methylhexa-2,5-dienoate
CID 173149992
cyano (2E)-2-methylhexa-2,5-dienoate
CID 87743267
cyano octanoate
CID 88829134
(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
CID 88612694
2-cyanoprop-2-enyl 2-methylidenebutanoate
CID 118216233
cyano 3-ethoxyprop-2-enoate
CID 87984683
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
cyano 2-bromoacetate
CID 129281061

Frequently Asked Questions

What is the IUPAC name of dicyano (E)-2,3-diethylbut-2-enedioate?
The IUPAC name of dicyano (E)-2,3-diethylbut-2-enedioate (CID 74764625) is dicyano (E)-2,3-diethylbut-2-enedioate.
What is the SMILES notation for dicyano (E)-2,3-diethylbut-2-enedioate?
The canonical SMILES for dicyano (E)-2,3-diethylbut-2-enedioate is CC/C(C(=O)OC#N)=C(/CC)C(=O)OC#N.
What is the InChIKey of dicyano (E)-2,3-diethylbut-2-enedioate?
The InChIKey is RQESXJVHCAIJME-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-3-7(9(13)15-5-11)8(4-2)10(14)16-6-12/h3-4H2,1-2H3/b8-7+.
What are the key properties of dicyano (E)-2,3-diethylbut-2-enedioate?
dicyano (E)-2,3-diethylbut-2-enedioate has a molecular weight of 222.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyano (E)-2,3-diethylbut-2-enedioate is sourced from PubChem (CID 74764625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).