diethyl 2-cyano-3-hydroxybut-2-enedioate

C9H11NO5 — CID 72531814

IUPACdiethyl 2-cyano-3-hydroxybut-2-enedioate
SMILESCCOC(=O)C(O)=C(C#N)C(=O)OCC
InChIInChI=1S/C9H11NO5/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h11H,3-4H2,1-2H3
InChIKeyQAGKNPDXVCCAKV-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.45
Rot. Bonds4

About diethyl 2-cyano-3-hydroxybut-2-enedioate

diethyl 2-cyano-3-hydroxybut-2-enedioate (PubChem CID 72531814) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is diethyl 2-cyano-3-hydroxybut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-cyano-3-hydroxybut-2-enedioate
PubChem CID72531814
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Namediethyl 2-cyano-3-hydroxybut-2-enedioate
SMILESCCOC(=O)C(O)=C(C#N)C(=O)OCC
InChIInChI=1S/C9H11NO5/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h11H,3-4H2,1-2H3
InChIKeyQAGKNPDXVCCAKV-UHFFFAOYSA-N
XLogP0.45
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-2-cyano-3-methylpent-2-enoate
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CID 159853173
CID 159853173
sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
CID 175011945
2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
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ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
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ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate
CID 156715054
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-2-cyano-3-ethylhept-2-enoate
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-3-hydroxybut-2-enedioate?
The IUPAC name of diethyl 2-cyano-3-hydroxybut-2-enedioate (CID 72531814) is diethyl 2-cyano-3-hydroxybut-2-enedioate.
What is the SMILES notation for diethyl 2-cyano-3-hydroxybut-2-enedioate?
The canonical SMILES for diethyl 2-cyano-3-hydroxybut-2-enedioate is CCOC(=O)C(O)=C(C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-cyano-3-hydroxybut-2-enedioate?
The InChIKey is QAGKNPDXVCCAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-cyano-3-hydroxybut-2-enedioate?
diethyl 2-cyano-3-hydroxybut-2-enedioate has a molecular weight of 213.19 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-3-hydroxybut-2-enedioate is sourced from PubChem (CID 72531814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).