2,3-dimethylpyridin-1-ium-1-carboxamide chloride

C8H11ClN2O — CID 19975158

IUPAC2,3-dimethylpyridin-1-ium-1-carboxamide chloride
SMILESCc1ccc[n+](C(N)=O)c1C.[Cl-]
InChIInChI=1S/C8H10N2O.ClH/c1-6-4-3-5-10(7(6)2)8(9)11;/h3-5H,1-2H3,(H-,9,11);1H
InChIKeyJRXCMSYPZFOQND-UHFFFAOYSA-N
MW186.64 g/mol
LogP-2.48
Rot. Bonds

About 2,3-dimethylpyridin-1-ium-1-carboxamide chloride

2,3-dimethylpyridin-1-ium-1-carboxamide chloride (PubChem CID 19975158) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 2,3-dimethylpyridin-1-ium-1-carboxamide chloride.

Molecular Properties

Compound Name2,3-dimethylpyridin-1-ium-1-carboxamide chloride
PubChem CID19975158
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name2,3-dimethylpyridin-1-ium-1-carboxamide chloride
SMILESCc1ccc[n+](C(N)=O)c1C.[Cl-]
InChIInChI=1S/C8H10N2O.ClH/c1-6-4-3-5-10(7(6)2)8(9)11;/h3-5H,1-2H3,(H-,9,11);1H
InChIKeyJRXCMSYPZFOQND-UHFFFAOYSA-N
XLogP-2.48
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylpyridin-1-ium-1-carboxamide chloride?
The IUPAC name of 2,3-dimethylpyridin-1-ium-1-carboxamide chloride (CID 19975158) is 2,3-dimethylpyridin-1-ium-1-carboxamide chloride.
What is the SMILES notation for 2,3-dimethylpyridin-1-ium-1-carboxamide chloride?
The canonical SMILES for 2,3-dimethylpyridin-1-ium-1-carboxamide chloride is Cc1ccc[n+](C(N)=O)c1C.[Cl-].
What is the InChIKey of 2,3-dimethylpyridin-1-ium-1-carboxamide chloride?
The InChIKey is JRXCMSYPZFOQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O.ClH/c1-6-4-3-5-10(7(6)2)8(9)11;/h3-5H,1-2H3,(H-,9,11);1H.
What are the key properties of 2,3-dimethylpyridin-1-ium-1-carboxamide chloride?
2,3-dimethylpyridin-1-ium-1-carboxamide chloride has a molecular weight of 186.64 g/mol, XLogP of -2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpyridin-1-ium-1-carboxamide chloride is sourced from PubChem (CID 19975158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).