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

C84H110Cl10N9O27P — CID 162012887

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.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.CH4.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;;;1H4;
InChIKeyYTSASJBXSSDOAJ-UHFFFAOYSA-N
MW2063.34 g/mol
LogP18.61
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 162012887) has the molecular formula C84H110Cl10N9O27P and a molecular weight of 2063.34 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 CID162012887
Molecular FormulaC84H110Cl10N9O27P
Molecular Weight2063.34 g/mol
Exact Mass2057.41
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.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.CH4.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;;;1H4;
InChIKeyYTSASJBXSSDOAJ-UHFFFAOYSA-N
XLogP18.61
TPSA512.98 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds27
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002063.34
LogP ≤ 518.61
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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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 162012887) 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.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 YTSASJBXSSDOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C10H13ClN2O2.2C9H9Cl2NO2.C9H11NO4.C9H16O3.C8H11ClN2O.C8H9ClN2O.C8H14O3.2CO2.CH4.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;;;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 2063.34 g/mol, XLogP of 18.61, 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 162012887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).