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

C13H12Cl2N2O — CID 47105317

IUPAC1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
SMILESNC(=O)c1ccc[n+](Cc2cccc(Cl)c2)c1.[Cl-]
InChIInChI=1S/C13H11ClN2O.ClH/c14-12-5-1-3-10(7-12)8-16-6-2-4-11(9-16)13(15)17;/h1-7,9H,8H2,(H-,15,17);1H
InChIKeyJHYPGNHKGCUFSN-UHFFFAOYSA-N
MW283.16 g/mol
LogP-1.22
Rot. Bonds3

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

1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride (PubChem CID 47105317) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
PubChem CID47105317
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
SMILESNC(=O)c1ccc[n+](Cc2cccc(Cl)c2)c1.[Cl-]
InChIInChI=1S/C13H11ClN2O.ClH/c14-12-5-1-3-10(7-12)8-16-6-2-4-11(9-16)13(15)17;/h1-7,9H,8H2,(H-,15,17);1H
InChIKeyJHYPGNHKGCUFSN-UHFFFAOYSA-N
XLogP-1.22
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 5-1.22
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

1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
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-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide
CID 10723544
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
1-(quinolin-8-ylmethyl)pyridin-1-ium-3-carboxamide chloride
CID 24587667
1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 71402314
2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid
CID 67527192
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 18205089
2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid
CID 88773595

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride (CID 47105317) is 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride is NC(=O)c1ccc[n+](Cc2cccc(Cl)c2)c1.[Cl-].
What is the InChIKey of 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is JHYPGNHKGCUFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O.ClH/c14-12-5-1-3-10(7-12)8-16-6-2-4-11(9-16)13(15)17;/h1-7,9H,8H2,(H-,15,17);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride?
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 283.16 g/mol, XLogP of -1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 47105317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).