3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride

C13H12Cl2N2O — CID 22749044

IUPAC3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride
SMILESCc1cc[n+](NC(=O)c2cccc(Cl)c2)cc1.[Cl-]
InChIInChI=1S/C13H11ClN2O.ClH/c1-10-5-7-16(8-6-10)15-13(17)11-3-2-4-12(14)9-11;/h2-9H,1H3;1H
InChIKeyXBKNMLFYFBCSOK-UHFFFAOYSA-N
MW283.16 g/mol
LogP-0.68
Rot. Bonds2

About 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride

3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride (PubChem CID 22749044) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride.

Molecular Properties

Compound Name3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride
PubChem CID22749044
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride
SMILESCc1cc[n+](NC(=O)c2cccc(Cl)c2)cc1.[Cl-]
InChIInChI=1S/C13H11ClN2O.ClH/c1-10-5-7-16(8-6-10)15-13(17)11-3-2-4-12(14)9-11;/h2-9H,1H3;1H
InChIKeyXBKNMLFYFBCSOK-UHFFFAOYSA-N
XLogP-0.68
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 5-0.68
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-pyridin-1-ium-1-ylbenzamide
CID 22748925
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chlorobenzoyl chloride;N,3-dimethylbenzamide
CID 159987472
3-chloro-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 772080
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-[(E)-1-(3-methylphenyl)ethylideneamino]benzamide
CID 19685334
3-chloro-N-propan-2-ylbenzamide
CID 669184
N'-(3-chlorobenzoyl)-3,4-dimethylbenzohydrazide
CID 7918365
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
3-[(3-chlorobenzoyl)amino]-N-(4-methyl-2-pyridinyl)benzamide
CID 1040986

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride?
The IUPAC name of 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride (CID 22749044) is 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride.
What is the SMILES notation for 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride?
The canonical SMILES for 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride is Cc1cc[n+](NC(=O)c2cccc(Cl)c2)cc1.[Cl-].
What is the InChIKey of 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride?
The InChIKey is XBKNMLFYFBCSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O.ClH/c1-10-5-7-16(8-6-10)15-13(17)11-3-2-4-12(14)9-11;/h2-9H,1H3;1H.
What are the key properties of 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride?
3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride has a molecular weight of 283.16 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methylpyridin-1-ium-1-yl)benzamide chloride is sourced from PubChem (CID 22749044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).