ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate

C9H15NO3 — CID 135802546

IUPACethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(=C(/C)O)/C(C)=N/C
InChIInChI=1S/C9H15NO3/c1-5-13-9(12)8(7(3)11)6(2)10-4/h11H,5H2,1-4H3/b8-7-,10-6+
InChIKeyBNWRWMOWAMUNJF-SDHBEMGISA-N
MW185.22 g/mol
LogP1.47
Rot. Bonds3

About ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate

ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate (PubChem CID 135802546) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate
PubChem CID135802546
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(=C(/C)O)/C(C)=N/C
InChIInChI=1S/C9H15NO3/c1-5-13-9(12)8(7(3)11)6(2)10-4/h11H,5H2,1-4H3/b8-7-,10-6+
InChIKeyBNWRWMOWAMUNJF-SDHBEMGISA-N
XLogP1.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate (CID 135802546) is ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate is CCOC(=O)C(=C(/C)O)/C(C)=N/C.
What is the InChIKey of ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate?
The InChIKey is BNWRWMOWAMUNJF-SDHBEMGISA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-13-9(12)8(7(3)11)6(2)10-4/h11H,5H2,1-4H3/b8-7-,10-6+.
What are the key properties of ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate?
ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(C,N-dimethylcarbonimidoyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135802546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).