N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide

C14H14N2O2 — CID 34643793

IUPACN-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cccc(NC(=O)c2ccc[n+]([O-])c2)c1C
InChIInChI=1S/C14H14N2O2/c1-10-5-3-7-13(11(10)2)15-14(17)12-6-4-8-16(18)9-12/h3-9H,1-2H3,(H,15,17)
InChIKeyPKFFNFTXWLWQRC-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.19
Rot. Bonds2

About N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide

N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 34643793) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID34643793
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC NameN-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cccc(NC(=O)c2ccc[n+]([O-])c2)c1C
InChIInChI=1S/C14H14N2O2/c1-10-5-3-7-13(11(10)2)15-14(17)12-6-4-8-16(18)9-12/h3-9H,1-2H3,(H,15,17)
InChIKeyPKFFNFTXWLWQRC-UHFFFAOYSA-N
XLogP2.19
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2,3-dimethylphenyl)-1-N-(2-methylphenyl)benzene-1,3-dicarboxamide
CID 109056848
N-(2,3-dimethylphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 7733040
N-(2,3-dimethylphenyl)-4-fluorobenzamide
CID 795282
1-N-(4-acetylphenyl)-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057272
N-(2,3-dimethylphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692364
1-N-(2,3-dimethylphenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050570
N-(2,3-dimethylphenyl)-3-iodo-4-methylbenzamide
CID 2213666
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 3379154
5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 163136411
1-N-(3,4-difluorophenyl)-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057283

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide (CID 34643793) is N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide is Cc1cccc(NC(=O)c2ccc[n+]([O-])c2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is PKFFNFTXWLWQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-5-3-7-13(11(10)2)15-14(17)12-6-4-8-16(18)9-12/h3-9H,1-2H3,(H,15,17).
What are the key properties of N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide?
N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 242.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 34643793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).