2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium

C46H56ClN7O5+2 — CID 158659698

IUPAC2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium
SMILESCO[n+]1cccc(C)c1C.Cc1ccc(C(=O)Cl)nc1C.Cc1ccc(C(=O)O)nc1C.Cc1ccc[n+](O)c1C.Cc1cccnc1C.[C-]#[N+]c1ccc(C)c(C)n1
InChIInChI=1S/C8H8ClNO.C8H8N2.C8H9NO2.C8H12NO.C7H10NO.C7H9N/c1-5-3-4-7(8(9)11)10-6(5)2;1-6-4-5-8(9-3)10-7(6)2;1-5-3-4-7(8(10)11)9-6(5)2;1-7-5-4-6-9(10-3)8(7)2;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-8-7(6)2/h3-4H,1-2H3;4-5H,1-2H3;3-4H,1-2H3,(H,10,11);4-6H,1-3H3;3-5,9H,1-2H3;3-5H,1-2H3/q;;;2*+1;
InChIKeyICPGCRHJMWXCJP-UHFFFAOYSA-N
MW822.45 g/mol
LogP8.90
Rot. Bonds3

About 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium

2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium (PubChem CID 158659698) has the molecular formula C46H56ClN7O5+2 and a molecular weight of 822.45 g/mol. Its IUPAC name is 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium
PubChem CID158659698
Molecular FormulaC46H56ClN7O5+2
Molecular Weight822.45 g/mol
Exact Mass821.40
IUPAC Name2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium
SMILESCO[n+]1cccc(C)c1C.Cc1ccc(C(=O)Cl)nc1C.Cc1ccc(C(=O)O)nc1C.Cc1ccc[n+](O)c1C.Cc1cccnc1C.[C-]#[N+]c1ccc(C)c(C)n1
InChIInChI=1S/C8H8ClNO.C8H8N2.C8H9NO2.C8H12NO.C7H10NO.C7H9N/c1-5-3-4-7(8(9)11)10-6(5)2;1-6-4-5-8(9-3)10-7(6)2;1-5-3-4-7(8(10)11)9-6(5)2;1-7-5-4-6-9(10-3)8(7)2;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-8-7(6)2/h3-4H,1-2H3;4-5H,1-2H3;3-4H,1-2H3,(H,10,11);4-6H,1-3H3;3-5,9H,1-2H3;3-5H,1-2H3/q;;;2*+1;
InChIKeyICPGCRHJMWXCJP-UHFFFAOYSA-N
XLogP8.90
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.45
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium?
The IUPAC name of 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium (CID 158659698) is 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium.
What is the SMILES notation for 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium?
The canonical SMILES for 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium is CO[n+]1cccc(C)c1C.Cc1ccc(C(=O)Cl)nc1C.Cc1ccc(C(=O)O)nc1C.Cc1ccc[n+](O)c1C.Cc1cccnc1C.[C-]#[N+]c1ccc(C)c(C)n1.
What is the InChIKey of 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium?
The InChIKey is ICPGCRHJMWXCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO.C8H8N2.C8H9NO2.C8H12NO.C7H10NO.C7H9N/c1-5-3-4-7(8(9)11)10-6(5)2;1-6-4-5-8(9-3)10-7(6)2;1-5-3-4-7(8(10)11)9-6(5)2;1-7-5-4-6-9(10-3)8(7)2;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-8-7(6)2/h3-4H,1-2H3;4-5H,1-2H3;3-4H,1-2H3,(H,10,11);4-6H,1-3H3;3-5,9H,1-2H3;3-5H,1-2H3/q;;;2*+1;.
What are the key properties of 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium?
2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium has a molecular weight of 822.45 g/mol, XLogP of 8.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium is sourced from PubChem (CID 158659698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).