ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate

C9H12N2O3 — CID 137234062

IUPACethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(/O)CC#N
InChIInChI=1S/C9H12N2O3/c1-3-14-9(13)8(6(2)11)7(12)4-5-10/h11-12H,3-4H2,1-2H3/b8-7-,11-6+
InChIKeyVKRPFYVATIJPMI-YKFSIMETSA-N
MW196.21 g/mol
LogP1.31
Rot. Bonds4

About ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate

ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate (PubChem CID 137234062) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate
PubChem CID137234062
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(/O)CC#N
InChIInChI=1S/C9H12N2O3/c1-3-14-9(13)8(6(2)11)7(12)4-5-10/h11-12H,3-4H2,1-2H3/b8-7-,11-6+
InChIKeyVKRPFYVATIJPMI-YKFSIMETSA-N
XLogP1.31
TPSA94.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate (CID 137234062) is ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate is [H]/N=C(C)/C(C(=O)OCC)=C(/O)CC#N.
What is the InChIKey of ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate?
The InChIKey is VKRPFYVATIJPMI-YKFSIMETSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-14-9(13)8(6(2)11)7(12)4-5-10/h11-12H,3-4H2,1-2H3/b8-7-,11-6+.
What are the key properties of ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate?
ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate has a molecular weight of 196.21 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 137234062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).