1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride

C15H15ClN2O — CID 71402314

IUPAC1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride
SMILESC=Cc1ccccc1C[n+]1cccc(C(N)=O)c1.[Cl-]
InChIInChI=1S/C15H14N2O.ClH/c1-2-12-6-3-4-7-13(12)10-17-9-5-8-14(11-17)15(16)18;/h2-9,11H,1,10H2,(H-,16,18);1H
InChIKeyNRXHKBWDUQHDPD-UHFFFAOYSA-N
MW274.75 g/mol
LogP-1.23
Rot. Bonds4

About 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride

1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride (PubChem CID 71402314) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride
PubChem CID71402314
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride
SMILESC=Cc1ccccc1C[n+]1cccc(C(N)=O)c1.[Cl-]
InChIInChI=1S/C15H14N2O.ClH/c1-2-12-6-3-4-7-13(12)10-17-9-5-8-14(11-17)15(16)18;/h2-9,11H,1,10H2,(H-,16,18);1H
InChIKeyNRXHKBWDUQHDPD-UHFFFAOYSA-N
XLogP-1.23
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid
CID 67527192
1-(quinolin-8-ylmethyl)pyridin-1-ium-3-carboxamide chloride
CID 24587667
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1,2-diphenylethane-1,2-dione;1-ethenyl-2-ethylbenzene
CID 174766934
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide
CID 10723544
[2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 71033891
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide
CID 8831805

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride (CID 71402314) is 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride is C=Cc1ccccc1C[n+]1cccc(C(N)=O)c1.[Cl-].
What is the InChIKey of 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is NRXHKBWDUQHDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.ClH/c1-2-12-6-3-4-7-13(12)10-17-9-5-8-14(11-17)15(16)18;/h2-9,11H,1,10H2,(H-,16,18);1H.
What are the key properties of 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride?
1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 274.75 g/mol, XLogP of -1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 71402314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).