methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate

C10H9NO3 — CID 170468962

IUPACmethyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc[n+]([O-])c1
InChIInChI=1S/C10H9NO3/c1-14-10(12)6-2-4-9-5-3-7-11(13)8-9/h3,5,7-8H,6H2,1H3
InChIKeyPDVISPNSXPMTGN-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.23
Rot. Bonds1

About methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate

methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate (PubChem CID 170468962) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate
PubChem CID170468962
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Namemethyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc[n+]([O-])c1
InChIInChI=1S/C10H9NO3/c1-14-10(12)6-2-4-9-5-3-7-11(13)8-9/h3,5,7-8H,6H2,1H3
InChIKeyPDVISPNSXPMTGN-UHFFFAOYSA-N
XLogP0.23
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate?
The IUPAC name of methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate (CID 170468962) is methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate is COC(=O)CC#Cc1ccc[n+]([O-])c1.
What is the InChIKey of methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate?
The InChIKey is PDVISPNSXPMTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-14-10(12)6-2-4-9-5-3-7-11(13)8-9/h3,5,7-8H,6H2,1H3.
What are the key properties of methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate?
methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate has a molecular weight of 191.19 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate is sourced from PubChem (CID 170468962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).