4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide

C13H12ClN2O+ — CID 786494

IUPAC4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide
SMILESO=C(NC[n+]1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O/c14-12-6-4-11(5-7-12)13(17)15-10-16-8-2-1-3-9-16/h1-9H,10H2/p+1
InChIKeyMUDAYEHYHZCORE-UHFFFAOYSA-O
MW247.71 g/mol
LogP2.02
Rot. Bonds3

About 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide

4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide (PubChem CID 786494) has the molecular formula C13H12ClN2O+ and a molecular weight of 247.71 g/mol. Its IUPAC name is 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide
PubChem CID786494
Molecular FormulaC13H12ClN2O+
Molecular Weight247.71 g/mol
Exact Mass247.06
IUPAC Name4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide
SMILESO=C(NC[n+]1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O/c14-12-6-4-11(5-7-12)13(17)15-10-16-8-2-1-3-9-16/h1-9H,10H2/p+1
InChIKeyMUDAYEHYHZCORE-UHFFFAOYSA-O
XLogP2.02
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 52.02
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-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
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CID 14545092
4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-4-chlorobenzamide
CID 9414874
4-chloro-N-[2-oxo-2-(4-phenylphenyl)ethyl]benzamide
CID 732485
1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 2313031
aluminum tris(2-[(4-chlorobenzoyl)amino]acetate)
CID 70603247
2-[(4-chlorobenzoyl)amino]ethylazanium chloride
CID 43834591
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide?
The IUPAC name of 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide (CID 786494) is 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide is O=C(NC[n+]1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide?
The InChIKey is MUDAYEHYHZCORE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11ClN2O/c14-12-6-4-11(5-7-12)13(17)15-10-16-8-2-1-3-9-16/h1-9H,10H2/p+1.
What are the key properties of 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide?
4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide has a molecular weight of 247.71 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide is sourced from PubChem (CID 786494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).