3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide

C13H11Cl2N2O+ — CID 22749027

IUPAC3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1
InChIInChI=1S/C13H11Cl2N2O/c1-16(17-7-3-2-4-8-17)13(18)10-5-6-11(14)12(15)9-10/h2-9H,1H3/q+1
InChIKeyCNZSRHXICPZSPZ-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.69
Rot. Bonds2

About 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide

3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide (PubChem CID 22749027) has the molecular formula C13H11Cl2N2O+ and a molecular weight of 282.15 g/mol. Its IUPAC name is 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide
PubChem CID22749027
Molecular FormulaC13H11Cl2N2O+
Molecular Weight282.15 g/mol
Exact Mass281.02
IUPAC Name3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1
InChIInChI=1S/C13H11Cl2N2O/c1-16(17-7-3-2-4-8-17)13(18)10-5-6-11(14)12(15)9-10/h2-9H,1H3/q+1
InChIKeyCNZSRHXICPZSPZ-UHFFFAOYSA-N
XLogP2.69
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-(2-cyanopropan-2-yl)-N-methylbenzamide
CID 94697054
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
N-(3,4-dichlorophenyl)-N-(dimethylcarbamoyl)benzamide
CID 18432
N-benzyl-N-tert-butyl-3,4-dichlorobenzamide
CID 888438
3,4-dichloro-N-[2-(dimethylamino)-2-oxoethyl]-N-ethylbenzamide
CID 56812632
N-(2-aminocyclohexyl)-3,4-dichloro-N-methylbenzamide
CID 54195832
2-chloro-4-(dimethylcarbamoyl)benzoic acid
CID 66878016
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759
N-[(4-bromophenyl)methyl]-3,4-dichloro-N-methylbenzamide
CID 60628401
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
3,4-dichloro-N-[[3-(dimethylcarbamoyl)phenyl]methyl]benzamide
CID 46424594
2-[cyclopropyl-(3,4-dichlorobenzoyl)amino]acetic acid
CID 54946136

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide?
The IUPAC name of 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide (CID 22749027) is 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide?
The canonical SMILES for 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide is CN(C(=O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1.
What is the InChIKey of 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide?
The InChIKey is CNZSRHXICPZSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N2O/c1-16(17-7-3-2-4-8-17)13(18)10-5-6-11(14)12(15)9-10/h2-9H,1H3/q+1.
What are the key properties of 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide?
3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide has a molecular weight of 282.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-methyl-N-pyridin-1-ium-1-ylbenzamide is sourced from PubChem (CID 22749027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).