1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide

C14H13Cl2N2O+ — CID 13227261

IUPAC1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide
SMILESCc1ccc(C(N)=O)c[n+]1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2N2O/c1-9-5-6-10(14(17)19)7-18(9)8-11-12(15)3-2-4-13(11)16/h2-7H,8H2,1H3,(H-,17,19)/p+1
InChIKeyXJJOVNSTFSVUTK-UHFFFAOYSA-O
MW296.18 g/mol
LogP2.74
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide

1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide (PubChem CID 13227261) has the molecular formula C14H13Cl2N2O+ and a molecular weight of 296.18 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide
PubChem CID13227261
Molecular FormulaC14H13Cl2N2O+
Molecular Weight296.18 g/mol
Exact Mass295.04
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide
SMILESCc1ccc(C(N)=O)c[n+]1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2N2O/c1-9-5-6-10(14(17)19)7-18(9)8-11-12(15)3-2-4-13(11)16/h2-7H,8H2,1H3,(H-,17,19)/p+1
InChIKeyXJJOVNSTFSVUTK-UHFFFAOYSA-O
XLogP2.74
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 52.74
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

1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
4-[(3-chloro-2-methylphenyl)sulfamoyl]benzamide
CID 51263313
4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 39910131
4-[4-[[(2,6-dichlorophenyl)methylamino]methyl]phenoxy]benzamide
CID 68748456
4-[[(3-chloro-2-methylphenyl)sulfonyl-methylamino]methyl]benzamide
CID 39634418
1-(3-amino-4-methylphenyl)-2-(2,6-dichlorophenyl)ethanone
CID 116550897
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
3-chloro-4-methylbenzamide;ethane
CID 162191867
4-[(3-chloro-2-methylanilino)methyl]-3-fluorobenzamide
CID 28572208
(2,6-dichlorophenyl)methyl N-(3-carbamoylphenyl)-N-methylcarbamate
CID 70029834
4-[(2-chlorophenyl)sulfanylmethyl]benzamide
CID 27312045
2-(2-chloro-6-methylphenyl)-N-(diaminomethylidene)acetamide
CID 123209700

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide (CID 13227261) is 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide is Cc1ccc(C(N)=O)c[n+]1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide?
The InChIKey is XJJOVNSTFSVUTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12Cl2N2O/c1-9-5-6-10(14(17)19)7-18(9)8-11-12(15)3-2-4-13(11)16/h2-7H,8H2,1H3,(H-,17,19)/p+1.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide?
1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide has a molecular weight of 296.18 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 13227261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).