dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate

C10H13NO4 — CID 11849971

IUPACdimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate
SMILESC/C=C/C=N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C10H13NO4/c1-4-5-6-11-8(10(13)15-3)7-9(12)14-2/h4-7H,1-3H3/b5-4+,8-7+,11-6+
InChIKeyLIIDGYZKHWNSOB-XPHRXTAYSA-N
MW211.22 g/mol
LogP0.86
Rot. Bonds4

About dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate

dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate (PubChem CID 11849971) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate
PubChem CID11849971
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namedimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate
SMILESC/C=C/C=N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C10H13NO4/c1-4-5-6-11-8(10(13)15-3)7-9(12)14-2/h4-7H,1-3H3/b5-4+,8-7+,11-6+
InChIKeyLIIDGYZKHWNSOB-XPHRXTAYSA-N
XLogP0.86
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate
CID 177437542
dimethyl 2-methylbut-2-enedioate
CID 12045
dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate
CID 54331823
dimethyl 2-chlorobut-2-enedioate
CID 29567
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
methyl (Z)-3-amino-3-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]-2-(methylideneamino)prop-2-enoate
CID 135270012
dimethyl 2-trimethylsilylbut-2-enedioate
CID 74006532
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
methyl (2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143172272

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate (CID 11849971) is dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate is C/C=C/C=N/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate?
The InChIKey is LIIDGYZKHWNSOB-XPHRXTAYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-4-5-6-11-8(10(13)15-3)7-9(12)14-2/h4-7H,1-3H3/b5-4+,8-7+,11-6+.
What are the key properties of dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate?
dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate has a molecular weight of 211.22 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate is sourced from PubChem (CID 11849971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).