methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate

C11H11N3O4 — CID 173301593

IUPACmethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate
SMILESCOC(=O)C(C=NC(N)=O)=C(O)c1cccnc1
InChIInChI=1S/C11H11N3O4/c1-18-10(16)8(6-14-11(12)17)9(15)7-3-2-4-13-5-7/h2-6,15H,1H3,(H2,12,17)
InChIKeyFSIPFVINPCPAGT-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.67
Rot. Bonds3

About methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate

methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate (PubChem CID 173301593) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate
PubChem CID173301593
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Namemethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate
SMILESCOC(=O)C(C=NC(N)=O)=C(O)c1cccnc1
InChIInChI=1S/C11H11N3O4/c1-18-10(16)8(6-14-11(12)17)9(15)7-3-2-4-13-5-7/h2-6,15H,1H3,(H2,12,17)
InChIKeyFSIPFVINPCPAGT-UHFFFAOYSA-N
XLogP0.67
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.67
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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Related Compounds

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butanedioic acid;pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate?
The IUPAC name of methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate (CID 173301593) is methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate?
The canonical SMILES for methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate is COC(=O)C(C=NC(N)=O)=C(O)c1cccnc1.
What is the InChIKey of methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate?
The InChIKey is FSIPFVINPCPAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-10(16)8(6-14-11(12)17)9(15)7-3-2-4-13-5-7/h2-6,15H,1H3,(H2,12,17).
What are the key properties of methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate?
methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate has a molecular weight of 249.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 173301593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).