2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid

C14H13N2O2+ — CID 139735452

IUPAC2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C14H12N2O2/c1-11(14(17)18)13-9-15-7-8-16(13)10-12-5-3-2-4-6-12/h2-9H,1,10H2/p+1
InChIKeyAZVGUCLLQVHBTI-UHFFFAOYSA-O
MW241.27 g/mol
LogP1.52
Rot. Bonds4

About 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid

2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid (PubChem CID 139735452) has the molecular formula C14H13N2O2+ and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid
PubChem CID139735452
Molecular FormulaC14H13N2O2+
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C14H12N2O2/c1-11(14(17)18)13-9-15-7-8-16(13)10-12-5-3-2-4-6-12/h2-9H,1,10H2/p+1
InChIKeyAZVGUCLLQVHBTI-UHFFFAOYSA-O
XLogP1.52
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735740
(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate
CID 139736813
1-benzyl-2-prop-1-en-2-ylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735933
1-benzyl-2-fluoropyrazin-1-ium
CID 139735554
(1-benzylpyrazin-1-ium-2-yl)-phenylmethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738153
1-benzyl-2-ethylpyrazin-1-ium
CID 139738424
1-benzyl-2-(tribromomethyl)pyrazin-1-ium
CID 139735523
1-benzyl-2-(chloromethoxy)pyrazin-1-ium
CID 139737203
9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738283
1-(1-benzylpyrazin-1-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738470
1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736695
(4-phenylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736953

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid (CID 139735452) is 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid is C=C(C(=O)O)c1cncc[n+]1Cc1ccccc1.
What is the InChIKey of 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid?
The InChIKey is AZVGUCLLQVHBTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N2O2/c1-11(14(17)18)13-9-15-7-8-16(13)10-12-5-3-2-4-6-12/h2-9H,1,10H2/p+1.
What are the key properties of 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid?
2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid has a molecular weight of 241.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid is sourced from PubChem (CID 139735452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).