1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide

C13H12BrClN2O — CID 23724235

IUPAC1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide
SMILESNC(=O)c1cc[n+](Cc2ccccc2Cl)cc1.[Br-]
InChIInChI=1S/C13H11ClN2O.BrH/c14-12-4-2-1-3-11(12)9-16-7-5-10(6-8-16)13(15)17;/h1-8H,9H2,(H-,15,17);1H
InChIKeyXKTORIOZFKWNRZ-UHFFFAOYSA-N
MW327.61 g/mol
LogP-1.22
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide

1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide (PubChem CID 23724235) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide
PubChem CID23724235
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide
SMILESNC(=O)c1cc[n+](Cc2ccccc2Cl)cc1.[Br-]
InChIInChI=1S/C13H11ClN2O.BrH/c14-12-4-2-1-3-11(12)9-16-7-5-10(6-8-16)13(15)17;/h1-8H,9H2,(H-,15,17);1H
InChIKeyXKTORIOZFKWNRZ-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 ≤ 500327.61
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide (CID 23724235) is 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide is NC(=O)c1cc[n+](Cc2ccccc2Cl)cc1.[Br-].
What is the InChIKey of 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide?
The InChIKey is XKTORIOZFKWNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O.BrH/c14-12-4-2-1-3-11(12)9-16-7-5-10(6-8-16)13(15)17;/h1-8H,9H2,(H-,15,17);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide?
1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide has a molecular weight of 327.61 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-[(2-chlorophenyl)methyl]pyridin-1-ium-4-carboxamide bromide is sourced from PubChem (CID 23724235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).