tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate

C48H72Cl3N5O9Si — CID 158304484

IUPACtert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate
SMILESC.C.C.C.COC(=O)c1c(C)ccc[n+]1[O-].COC(=O)c1nc(Cl)ccc1C.COC(=O)c1ncccc1C.Cc1ccc(Cl)nc1CO.Cc1ccc(Cl)nc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22ClNOSi.C8H8ClNO2.C8H9NO3.C8H9NO2.C7H8ClNO.4CH4/c1-10-7-8-12(14)15-11(10)9-16-17(5,6)13(2,3)4;1-5-3-4-6(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;1-5-2-3-7(8)9-6(5)4-10;;;;/h7-8H,9H2,1-6H3;3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-3,10H,4H2,1H3;4*1H4
InChIKeyGMXHOIBLYVFWDP-UHFFFAOYSA-N
MW997.57 g/mol
LogP12.07
Rot. Bonds7

About tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate

tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate (PubChem CID 158304484) has the molecular formula C48H72Cl3N5O9Si and a molecular weight of 997.57 g/mol. Its IUPAC name is tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate
PubChem CID158304484
Molecular FormulaC48H72Cl3N5O9Si
Molecular Weight997.57 g/mol
Exact Mass995.42
IUPAC Nametert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate
SMILESC.C.C.C.COC(=O)c1c(C)ccc[n+]1[O-].COC(=O)c1nc(Cl)ccc1C.COC(=O)c1ncccc1C.Cc1ccc(Cl)nc1CO.Cc1ccc(Cl)nc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22ClNOSi.C8H8ClNO2.C8H9NO3.C8H9NO2.C7H8ClNO.4CH4/c1-10-7-8-12(14)15-11(10)9-16-17(5,6)13(2,3)4;1-5-3-4-6(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;1-5-2-3-7(8)9-6(5)4-10;;;;/h7-8H,9H2,1-6H3;3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-3,10H,4H2,1H3;4*1H4
InChIKeyGMXHOIBLYVFWDP-UHFFFAOYSA-N
XLogP12.07
TPSA186.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.57
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate with MolForge

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Related Compounds

[5-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanol;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 160392583
Ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate
CID 122512403
Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid
CID 157283628
Octakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;bis(ethyl pyridine-2-carboxylate);5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;pyridine-2-carboxylic acid
CID 158237161
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
CID 158840751
CID 158840751
3-Chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate
CID 159299692
(4-Cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile
CID 159494943
Ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid
CID 159731785
Methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate
CID 159986467
6-Chloro-3,4,5-trideuteriopyridine-2-carboxylic acid;methyl 6-chloro-3,4,5-trideuteriopyridine-2-carboxylate;3,4,5,6-tetradeuterio-1-oxidopyridin-1-ium-2-carboxylic acid;3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
CID 160444117
Ethyl 5-chloropyridine-2-carboxylate;ethyl 5-pentylpyridine-2-carboxylate;5-pentylpyridine-2-carboxylic acid
CID 160456404

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;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 tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate (CID 158304484) is tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;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 tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;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 tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate is C.C.C.C.COC(=O)c1c(C)ccc[n+]1[O-].COC(=O)c1nc(Cl)ccc1C.COC(=O)c1ncccc1C.Cc1ccc(Cl)nc1CO.Cc1ccc(Cl)nc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate?
The InChIKey is GMXHOIBLYVFWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNOSi.C8H8ClNO2.C8H9NO3.C8H9NO2.C7H8ClNO.4CH4/c1-10-7-8-12(14)15-11(10)9-16-17(5,6)13(2,3)4;1-5-3-4-6(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;1-5-2-3-7(8)9-6(5)4-10;;;;/h7-8H,9H2,1-6H3;3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-3,10H,4H2,1H3;4*1H4.
What are the key properties of tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate?
tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;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 997.57 g/mol, XLogP of 12.07, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6-chloro-3-methyl-2-pyridinyl)methoxy]-dimethylsilane;(6-chloro-3-methyl-2-pyridinyl)methanol;methane;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 158304484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).