ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate

C11H12N2O3 — CID 58680035

IUPACethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate
SMILES[C-]#[N+]/C(C#N)=C(C)\C(C(=O)OCC)=C(/C)O
InChIInChI=1S/C11H12N2O3/c1-5-16-11(15)10(8(3)14)7(2)9(6-12)13-4/h14H,5H2,1-3H3/b9-7-,10-8-
InChIKeyLOWDDMDUFKJPPD-XOHWUJONSA-N
MW220.23 g/mol
LogP2.10
Rot. Bonds3

About ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate

ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate (PubChem CID 58680035) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate
PubChem CID58680035
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Nameethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate
SMILES[C-]#[N+]/C(C#N)=C(C)\C(C(=O)OCC)=C(/C)O
InChIInChI=1S/C11H12N2O3/c1-5-16-11(15)10(8(3)14)7(2)9(6-12)13-4/h14H,5H2,1-3H3/b9-7-,10-8-
InChIKeyLOWDDMDUFKJPPD-XOHWUJONSA-N
XLogP2.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate
CID 58680017
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
CID 76566029
diethyl 2-but-3-yn-2-ylidenepropanedioate
CID 59650926
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135957281

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate (CID 58680035) is ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate is [C-]#[N+]/C(C#N)=C(C)\C(C(=O)OCC)=C(/C)O.
What is the InChIKey of ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate?
The InChIKey is LOWDDMDUFKJPPD-XOHWUJONSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-5-16-11(15)10(8(3)14)7(2)9(6-12)13-4/h14H,5H2,1-3H3/b9-7-,10-8-.
What are the key properties of ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate has a molecular weight of 220.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 58680035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).