6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate

C31H32Cl2N4O9 — CID 158357458

IUPAC6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1c(C)ccc[n+]1[O-].COC(=O)c1nc(Cl)ccc1C.COC(=O)c1ncccc1C.Cc1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C8H8ClNO2.C8H9NO3.C8H9NO2.C7H6ClNO2/c1-5-3-4-6(9)10-7(5)8(11)12-2;1-6-4-3-5-9(11)7(6)8(10)12-2;1-6-4-3-5-9-7(6)8(10)11-2;1-4-2-3-5(8)9-6(4)7(10)11/h3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyGTBALCFGZYLRMM-UHFFFAOYSA-N
MW675.52 g/mol
LogP5.16
Rot. Bonds4

About 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate

6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate (PubChem CID 158357458) has the molecular formula C31H32Cl2N4O9 and a molecular weight of 675.52 g/mol. Its IUPAC name is 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate
PubChem CID158357458
Molecular FormulaC31H32Cl2N4O9
Molecular Weight675.52 g/mol
Exact Mass674.15
IUPAC Name6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1c(C)ccc[n+]1[O-].COC(=O)c1nc(Cl)ccc1C.COC(=O)c1ncccc1C.Cc1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C8H8ClNO2.C8H9NO3.C8H9NO2.C7H6ClNO2/c1-5-3-4-6(9)10-7(5)8(11)12-2;1-6-4-3-5-9(11)7(6)8(10)12-2;1-6-4-3-5-9-7(6)8(10)11-2;1-4-2-3-5(8)9-6(4)7(10)11/h3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyGTBALCFGZYLRMM-UHFFFAOYSA-N
XLogP5.16
TPSA181.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 158669344
[5-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanol;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 160392583
methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 19937830
methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 19937841
Methyl 3-[2-[3,5,6-tris[2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 53651591
Methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 54273860
3,4-Dichloro-5-methyl-6-(pyrazine-2-carbonyl)pyridine-2-carboxylic acid;methyl 3,4-dichloro-6-(3-methylpyrazine-2-carbonyl)pyridine-2-carboxylate
CID 69930892
[3-(4-Chlorophenyl)-2-pyridinyl]methanol;methyl 3-(4-chlorophenyl)pyridine-2-carboxylate
CID 70205255
Ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate
CID 122512403
Methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
CID 135242359
3-[[2-[Bis[(2-carboxy-3-pyridinyl)methyl]amino]ethyl-[(2-carboxy-3-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 140228203
2-Chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid
CID 142093057

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate?
The IUPAC name of 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate (CID 158357458) is 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate.
What is the SMILES notation for 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate?
The canonical SMILES for 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate is COC(=O)c1c(C)ccc[n+]1[O-].COC(=O)c1nc(Cl)ccc1C.COC(=O)c1ncccc1C.Cc1ccc(Cl)nc1C(=O)O.
What is the InChIKey of 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate?
The InChIKey is GTBALCFGZYLRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2.C8H9NO3.C8H9NO2.C7H6ClNO2/c1-5-3-4-6(9)10-7(5)8(11)12-2;1-6-4-3-5-9(11)7(6)8(10)12-2;1-6-4-3-5-9-7(6)8(10)11-2;1-4-2-3-5(8)9-6(4)7(10)11/h3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-3H,1H3,(H,10,11).
What are the key properties of 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate?
6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate has a molecular weight of 675.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate is sourced from PubChem (CID 158357458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).