dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate

C10H13NO6 — CID 177437542

IUPACdimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate
SMILESCCOC(=O)/C=N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C10H13NO6/c1-4-17-9(13)6-11-7(10(14)16-3)5-8(12)15-2/h5-6H,4H2,1-3H3/b7-5+,11-6+
InChIKeyLQBFATWWYLGMDJ-YXJPLFFZSA-N
MW243.22 g/mol
LogP-0.15
Rot. Bonds5

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

dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate (PubChem CID 177437542) has the molecular formula C10H13NO6 and a molecular weight of 243.22 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate
PubChem CID177437542
Molecular FormulaC10H13NO6
Molecular Weight243.22 g/mol
Exact Mass243.07
IUPAC Namedimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate
SMILESCCOC(=O)/C=N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C10H13NO6/c1-4-17-9(13)6-11-7(10(14)16-3)5-8(12)15-2/h5-6H,4H2,1-3H3/b7-5+,11-6+
InChIKeyLQBFATWWYLGMDJ-YXJPLFFZSA-N
XLogP-0.15
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethoxycarbonyliminoacetate;hydrochloride
CID 88802258
dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate
CID 11849971
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
diethyl 2-nitrosobut-2-enedioate
CID 123396448
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
CID 138978817
methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate
CID 102575552
CID 152581137
CID 152581137

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate (CID 177437542) is dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate is CCOC(=O)/C=N/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate?
The InChIKey is LQBFATWWYLGMDJ-YXJPLFFZSA-N. The full InChI is InChI=1S/C10H13NO6/c1-4-17-9(13)6-11-7(10(14)16-3)5-8(12)15-2/h5-6H,4H2,1-3H3/b7-5+,11-6+.
What are the key properties of dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate?
dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate has a molecular weight of 243.22 g/mol, XLogP of -0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate is sourced from PubChem (CID 177437542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).