bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride

C87H122Cl10N9O27P — CID 159513958

IUPACbis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride
SMILESC.C.C.C.CCCC(=O)C(C)C(=O)OCC.CCCC(=O)CC(=O)OCC.CCOC(=O)c1c[nH]c(=O)c(C)c1O.CCOC(=O)c1cnc(Cl)c(C)c1Cl.CCOC(=O)c1cnc(Cl)c(C)c1Cl.CCOC(=O)c1cnc(Cl)c(C)c1NC.CNc1c(C=O)cnc(Cl)c1C.CNc1c(CO)cnc(Cl)c1C.COC(=O)Cc1cc(OC)cc(OC)c1.O=C=O.O=C=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C11H14O4.C10H13ClN2O2.2C9H9Cl2NO2.C9H11NO4.C9H16O3.C8H11ClN2O.C8H9ClN2O.C8H14O3.2CO2.4CH4.Cl3OP/c1-13-9-4-8(6-11(12)15-3)5-10(7-9)14-2;1-4-15-10(14)7-5-13-9(11)6(2)8(7)12-3;2*1-3-14-9(13)6-4-12-8(11)5(2)7(6)10;1-3-14-9(13)6-4-10-8(12)5(2)7(6)11;1-4-6-8(10)7(3)9(11)12-5-2;2*1-5-7(10-2)6(4-12)3-11-8(5)9;1-3-5-7(9)6-8(10)11-4-2;2*2-1-3;;;;;1-5(2,3)4/h4-5,7H,6H2,1-3H3;5H,4H2,1-3H3,(H,12,13);2*4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,10,11,12);7H,4-6H2,1-3H3;3,12H,4H2,1-2H3,(H,10,11);3-4H,1-2H3,(H,10,11);3-6H2,1-2H3;;;4*1H4;
InChIKeyMAYGDPMYXNQNOT-UHFFFAOYSA-N
MW2111.47 g/mol
LogP20.52
Rot. Bonds27

About bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride

bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride (PubChem CID 159513958) has the molecular formula C87H122Cl10N9O27P and a molecular weight of 2111.47 g/mol. Its IUPAC name is bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride.

Molecular Properties

Compound Namebis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride
PubChem CID159513958
Molecular FormulaC87H122Cl10N9O27P
Molecular Weight2111.47 g/mol
Exact Mass2105.51
IUPAC Namebis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride
SMILESC.C.C.C.CCCC(=O)C(C)C(=O)OCC.CCCC(=O)CC(=O)OCC.CCOC(=O)c1c[nH]c(=O)c(C)c1O.CCOC(=O)c1cnc(Cl)c(C)c1Cl.CCOC(=O)c1cnc(Cl)c(C)c1Cl.CCOC(=O)c1cnc(Cl)c(C)c1NC.CNc1c(C=O)cnc(Cl)c1C.CNc1c(CO)cnc(Cl)c1C.COC(=O)Cc1cc(OC)cc(OC)c1.O=C=O.O=C=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C11H14O4.C10H13ClN2O2.2C9H9Cl2NO2.C9H11NO4.C9H16O3.C8H11ClN2O.C8H9ClN2O.C8H14O3.2CO2.4CH4.Cl3OP/c1-13-9-4-8(6-11(12)15-3)5-10(7-9)14-2;1-4-15-10(14)7-5-13-9(11)6(2)8(7)12-3;2*1-3-14-9(13)6-4-12-8(11)5(2)7(6)10;1-3-14-9(13)6-4-10-8(12)5(2)7(6)11;1-4-6-8(10)7(3)9(11)12-5-2;2*1-5-7(10-2)6(4-12)3-11-8(5)9;1-3-5-7(9)6-8(10)11-4-2;2*2-1-3;;;;;1-5(2,3)4/h4-5,7H,6H2,1-3H3;5H,4H2,1-3H3,(H,12,13);2*4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,10,11,12);7H,4-6H2,1-3H3;3,12H,4H2,1-2H3,(H,10,11);3-4H,1-2H3,(H,10,11);3-6H2,1-2H3;;;4*1H4;
InChIKeyMAYGDPMYXNQNOT-UHFFFAOYSA-N
XLogP20.52
TPSA512.98 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002111.47
LogP ≤ 520.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride with MolForge

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Related Compounds

bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride
CID 157348475
CID 157629772
CID 157629772
4-Amino-6-chloropyridine-3-carbaldehyde;(4-amino-6-chloro-3-pyridinyl)methanol;(2,4-dimethoxyphenyl)methanamine;dioxomanganese;ethyl 4-amino-6-chloropyridine-3-carboxylate;ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 3-methylbutanoate
CID 159373533
2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride
CID 159410533
7-Chloro-3-(3,5-dimethoxyphenyl)-1,8-dimethyl-1,6-naphthyridin-2-one;6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;methyl 2-(3,5-dimethoxyphenyl)acetate
CID 160156526
bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride
CID 162012887

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride?
The IUPAC name of bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride (CID 159513958) is bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride.
What is the SMILES notation for bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride?
The canonical SMILES for bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride is C.C.C.C.CCCC(=O)C(C)C(=O)OCC.CCCC(=O)CC(=O)OCC.CCOC(=O)c1c[nH]c(=O)c(C)c1O.CCOC(=O)c1cnc(Cl)c(C)c1Cl.CCOC(=O)c1cnc(Cl)c(C)c1Cl.CCOC(=O)c1cnc(Cl)c(C)c1NC.CNc1c(C=O)cnc(Cl)c1C.CNc1c(CO)cnc(Cl)c1C.COC(=O)Cc1cc(OC)cc(OC)c1.O=C=O.O=C=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride?
The InChIKey is MAYGDPMYXNQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C10H13ClN2O2.2C9H9Cl2NO2.C9H11NO4.C9H16O3.C8H11ClN2O.C8H9ClN2O.C8H14O3.2CO2.4CH4.Cl3OP/c1-13-9-4-8(6-11(12)15-3)5-10(7-9)14-2;1-4-15-10(14)7-5-13-9(11)6(2)8(7)12-3;2*1-3-14-9(13)6-4-12-8(11)5(2)7(6)10;1-3-14-9(13)6-4-10-8(12)5(2)7(6)11;1-4-6-8(10)7(3)9(11)12-5-2;2*1-5-7(10-2)6(4-12)3-11-8(5)9;1-3-5-7(9)6-8(10)11-4-2;2*2-1-3;;;;;1-5(2,3)4/h4-5,7H,6H2,1-3H3;5H,4H2,1-3H3,(H,12,13);2*4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,10,11,12);7H,4-6H2,1-3H3;3,12H,4H2,1-2H3,(H,10,11);3-4H,1-2H3,(H,10,11);3-6H2,1-2H3;;;4*1H4;.
What are the key properties of bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride?
bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride has a molecular weight of 2111.47 g/mol, XLogP of 20.52, 27 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);6-chloro-5-methyl-4-(methylamino)pyridine-3-carbaldehyde;[6-chloro-5-methyl-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-5-methyl-4-(methylamino)pyridine-3-carboxylate;bis(ethyl 4,6-dichloro-5-methylpyridine-3-carboxylate);ethyl 4-hydroxy-5-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 2-methyl-3-oxohexanoate;ethyl 3-oxohexanoate;methane;methyl 2-(3,5-dimethoxyphenyl)acetate;phosphoryl trichloride is sourced from PubChem (CID 159513958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).