1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide

C13H11BrCl2N2O — CID 71354489

IUPAC1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[n+](Cc2c(Cl)cccc2Cl)c1.[Br-]
InChIInChI=1S/C13H10Cl2N2O.BrH/c14-11-4-1-5-12(15)10(11)8-17-6-2-3-9(7-17)13(16)18;/h1-7H,8H2,(H-,16,18);1H
InChIKeyKDCOOBWMLCHZCP-UHFFFAOYSA-N
MW362.05 g/mol
LogP-0.57
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide

1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide (PubChem CID 71354489) has the molecular formula C13H11BrCl2N2O and a molecular weight of 362.05 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
PubChem CID71354489
Molecular FormulaC13H11BrCl2N2O
Molecular Weight362.05 g/mol
Exact Mass359.94
IUPAC Name1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[n+](Cc2c(Cl)cccc2Cl)c1.[Br-]
InChIInChI=1S/C13H10Cl2N2O.BrH/c14-11-4-1-5-12(15)10(11)8-17-6-2-3-9(7-17)13(16)18;/h1-7H,8H2,(H-,16,18);1H
InChIKeyKDCOOBWMLCHZCP-UHFFFAOYSA-N
XLogP-0.57
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.05
LogP ≤ 5-0.57
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-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide
CID 13227261
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 18205089
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid
CID 67527192
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-(quinolin-8-ylmethyl)pyridin-1-ium-3-carboxamide chloride
CID 24587667

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide (CID 71354489) is 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide is NC(=O)c1ccc[n+](Cc2c(Cl)cccc2Cl)c1.[Br-].
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide?
The InChIKey is KDCOOBWMLCHZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O.BrH/c14-11-4-1-5-12(15)10(11)8-17-6-2-3-9(7-17)13(16)18;/h1-7H,8H2,(H-,16,18);1H.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide?
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide has a molecular weight of 362.05 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 71354489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).