ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate

C11H9N3O3 — CID 58680017

IUPACethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate
SMILES[C-]#[N+]/C(C#N)=C(C#N)\C(C(=O)OCC)=C(/C)O
InChIInChI=1S/C11H9N3O3/c1-4-17-11(16)10(7(2)15)8(5-12)9(6-13)14-3/h15H,4H2,1-2H3/b9-8-,10-7-
InChIKeyLNDUBFZSBJMNQK-NFIXMJHSSA-N
MW231.21 g/mol
LogP1.60
Rot. Bonds3

About ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate

ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate (PubChem CID 58680017) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate
PubChem CID58680017
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Nameethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate
SMILES[C-]#[N+]/C(C#N)=C(C#N)\C(C(=O)OCC)=C(/C)O
InChIInChI=1S/C11H9N3O3/c1-4-17-11(16)10(7(2)15)8(5-12)9(6-13)14-3/h15H,4H2,1-2H3/b9-8-,10-7-
InChIKeyLNDUBFZSBJMNQK-NFIXMJHSSA-N
XLogP1.60
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate
CID 58680035
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
CID 159853173
CID 159853173
ethyl (E)-3-azido-2-cyanobut-2-enoate
CID 134876044
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate (CID 58680017) is ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate is [C-]#[N+]/C(C#N)=C(C#N)\C(C(=O)OCC)=C(/C)O.
What is the InChIKey of ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate?
The InChIKey is LNDUBFZSBJMNQK-NFIXMJHSSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-4-17-11(16)10(7(2)15)8(5-12)9(6-13)14-3/h15H,4H2,1-2H3/b9-8-,10-7-.
What are the key properties of ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate has a molecular weight of 231.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 58680017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).