3-chloro-N-pyridin-1-ium-1-ylbenzamide

C12H10ClN2O+ — CID 22748925

IUPAC3-chloro-N-pyridin-1-ium-1-ylbenzamide
SMILESO=C(N[n+]1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C12H9ClN2O/c13-11-6-4-5-10(9-11)12(16)14-15-7-2-1-3-8-15/h1-9H/p+1
InChIKeyWPBKBHFOYRVINA-UHFFFAOYSA-O
MW233.68 g/mol
LogP2.01
Rot. Bonds2

About 3-chloro-N-pyridin-1-ium-1-ylbenzamide

3-chloro-N-pyridin-1-ium-1-ylbenzamide (PubChem CID 22748925) has the molecular formula C12H10ClN2O+ and a molecular weight of 233.68 g/mol. Its IUPAC name is 3-chloro-N-pyridin-1-ium-1-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-pyridin-1-ium-1-ylbenzamide
PubChem CID22748925
Molecular FormulaC12H10ClN2O+
Molecular Weight233.68 g/mol
Exact Mass233.05
IUPAC Name3-chloro-N-pyridin-1-ium-1-ylbenzamide
SMILESO=C(N[n+]1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C12H9ClN2O/c13-11-6-4-5-10(9-11)12(16)14-15-7-2-1-3-8-15/h1-9H/p+1
InChIKeyWPBKBHFOYRVINA-UHFFFAOYSA-O
XLogP2.01
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.68
LogP ≤ 52.01
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

3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride
CID 22749044
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
3-chlorobenzohydrazide;bis(formonitrile)
CID 175536479
3-chloro-N-propan-2-ylbenzamide
CID 669184
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
benzoic acid;3-chlorobenzoic acid
CID 162034638
2-chloro-4-[(3-chlorobenzoyl)amino]benzoic acid
CID 28667452
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-pyridin-1-ium-1-ylbenzamide?
The IUPAC name of 3-chloro-N-pyridin-1-ium-1-ylbenzamide (CID 22748925) is 3-chloro-N-pyridin-1-ium-1-ylbenzamide.
What is the SMILES notation for 3-chloro-N-pyridin-1-ium-1-ylbenzamide?
The canonical SMILES for 3-chloro-N-pyridin-1-ium-1-ylbenzamide is O=C(N[n+]1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-pyridin-1-ium-1-ylbenzamide?
The InChIKey is WPBKBHFOYRVINA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9ClN2O/c13-11-6-4-5-10(9-11)12(16)14-15-7-2-1-3-8-15/h1-9H/p+1.
What are the key properties of 3-chloro-N-pyridin-1-ium-1-ylbenzamide?
3-chloro-N-pyridin-1-ium-1-ylbenzamide has a molecular weight of 233.68 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-pyridin-1-ium-1-ylbenzamide is sourced from PubChem (CID 22748925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).