methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate

C11H13BF4N2O3 — CID 86583783

IUPACmethyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate
SMILESCOC(=O)C(=Cc1ccc[nH+]c1)NC(C)=O.F[B-](F)(F)F
InChIInChI=1S/C11H12N2O3.BF4/c1-8(14)13-10(11(15)16-2)6-9-4-3-5-12-7-9;2-1(3,4)5/h3-7H,1-2H3,(H,13,14);/q;-1/p+1
InChIKeyAHKYLDKEDVIRIE-UHFFFAOYSA-O
MW308.04 g/mol
LogP1.45
Rot. Bonds3

About methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate

methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate (PubChem CID 86583783) has the molecular formula C11H13BF4N2O3 and a molecular weight of 308.04 g/mol. Its IUPAC name is methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate
PubChem CID86583783
Molecular FormulaC11H13BF4N2O3
Molecular Weight308.04 g/mol
Exact Mass308.10
IUPAC Namemethyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate
SMILESCOC(=O)C(=Cc1ccc[nH+]c1)NC(C)=O.F[B-](F)(F)F
InChIInChI=1S/C11H12N2O3.BF4/c1-8(14)13-10(11(15)16-2)6-9-4-3-5-12-7-9;2-1(3,4)5/h3-7H,1-2H3,(H,13,14);/q;-1/p+1
InChIKeyAHKYLDKEDVIRIE-UHFFFAOYSA-O
XLogP1.45
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.04
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-acetamido-3-pyridin-4-ylprop-2-enoate
CID 121219344
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 165350656
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
propyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 12635852
methyl (Z)-2-acetamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180766
[(E)-3-phenylprop-2-enyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 98572547
methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 131851535
methyl (Z)-2-(naphthalene-1-carbonylamino)-3-phenylprop-2-enoate
CID 2179635
methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate
CID 67301814
(E)-3-pyridin-1-ium-3-ylprop-2-enoic acid
CID 173424444
dimethyl 2-benzylidenebutanedioate
CID 4688794
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate?
The IUPAC name of methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate (CID 86583783) is methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate.
What is the SMILES notation for methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate?
The canonical SMILES for methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate is COC(=O)C(=Cc1ccc[nH+]c1)NC(C)=O.F[B-](F)(F)F.
What is the InChIKey of methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate?
The InChIKey is AHKYLDKEDVIRIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2O3.BF4/c1-8(14)13-10(11(15)16-2)6-9-4-3-5-12-7-9;2-1(3,4)5/h3-7H,1-2H3,(H,13,14);/q;-1/p+1.
What are the key properties of methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate?
methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate has a molecular weight of 308.04 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate is sourced from PubChem (CID 86583783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).