ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate

C75H85BrCl5N9O19 — CID 157290155

IUPACethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
SMILESCC/C=C(\C#N)C(=O)OCC.CCC=O.CCOC(=O)CC#N.CCOC(=O)c1cc(C)cnc1Br.COC(=O)c1cc(C)cnc1Cl.COC(=O)c1cc(C)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(C)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C16H14N2O4.C16H18N2O3.C9H10BrNO2.C8H8ClNO2.C8H11NO2.C8H11NO.C5H7NO2.C3H6O.C2Cl4O2/c1-10-7-13-14(17-8-10)18(16(20)22-15(13)19)9-11-3-5-12(21-2)6-4-11;1-11-8-14(16(19)21-3)15(17-9-11)18-10-12-4-6-13(20-2)7-5-12;1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-5-3-6(8(11)12-2)7(9)10-4-5;1-3-5-7(6-9)8(10)11-4-2;1-10-8-4-2-7(6-9)3-5-8;1-2-8-5(7)3-4-6;1-2-3-4;3-1(7)8-2(4,5)6/h3-8H,9H2,1-2H3;4-9H,10H2,1-3H3,(H,17,18);4-5H,3H2,1-2H3;3-4H,1-2H3;5H,3-4H2,1-2H3;2-5H,6,9H2,1H3;2-3H2,1H3;3H,2H2,1H3;/b;;;;7-5+;;;;
InChIKeyBARYHQXQGHLEPU-KSTRCSEQSA-N
MW1673.72 g/mol
LogP14.98
Rot. Bonds19

About ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate

ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate (PubChem CID 157290155) has the molecular formula C75H85BrCl5N9O19 and a molecular weight of 1673.72 g/mol. Its IUPAC name is ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate.

Molecular Properties

Compound Nameethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
PubChem CID157290155
Molecular FormulaC75H85BrCl5N9O19
Molecular Weight1673.72 g/mol
Exact Mass1669.36
IUPAC Nameethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
SMILESCC/C=C(\C#N)C(=O)OCC.CCC=O.CCOC(=O)CC#N.CCOC(=O)c1cc(C)cnc1Br.COC(=O)c1cc(C)cnc1Cl.COC(=O)c1cc(C)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(C)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C16H14N2O4.C16H18N2O3.C9H10BrNO2.C8H8ClNO2.C8H11NO2.C8H11NO.C5H7NO2.C3H6O.C2Cl4O2/c1-10-7-13-14(17-8-10)18(16(20)22-15(13)19)9-11-3-5-12(21-2)6-4-11;1-11-8-14(16(19)21-3)15(17-9-11)18-10-12-4-6-13(20-2)7-5-12;1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-5-3-6(8(11)12-2)7(9)10-4-5;1-3-5-7(6-9)8(10)11-4-2;1-10-8-4-2-7(6-9)3-5-8;1-2-8-5(7)3-4-6;1-2-3-4;3-1(7)8-2(4,5)6/h3-8H,9H2,1-2H3;4-9H,10H2,1-3H3,(H,17,18);4-5H,3H2,1-2H3;3-4H,1-2H3;5H,3-4H2,1-2H3;2-5H,6,9H2,1H3;2-3H2,1H3;3H,2H2,1H3;/b;;;;7-5+;;;;
InChIKeyBARYHQXQGHLEPU-KSTRCSEQSA-N
XLogP14.98
TPSA391.96 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.72
LogP ≤ 514.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate with MolForge

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Related Compounds

6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate
CID 158786941
6-Chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate
CID 159108148
bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
CID 159610706
2-Chloropyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 161052865
2-Chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate
CID 161227447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate?
The IUPAC name of ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate (CID 157290155) is ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate.
What is the SMILES notation for ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate?
The canonical SMILES for ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate is CC/C=C(\C#N)C(=O)OCC.CCC=O.CCOC(=O)CC#N.CCOC(=O)c1cc(C)cnc1Br.COC(=O)c1cc(C)cnc1Cl.COC(=O)c1cc(C)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(C)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate?
The InChIKey is BARYHQXQGHLEPU-KSTRCSEQSA-N. The full InChI is InChI=1S/C16H14N2O4.C16H18N2O3.C9H10BrNO2.C8H8ClNO2.C8H11NO2.C8H11NO.C5H7NO2.C3H6O.C2Cl4O2/c1-10-7-13-14(17-8-10)18(16(20)22-15(13)19)9-11-3-5-12(21-2)6-4-11;1-11-8-14(16(19)21-3)15(17-9-11)18-10-12-4-6-13(20-2)7-5-12;1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-5-3-6(8(11)12-2)7(9)10-4-5;1-3-5-7(6-9)8(10)11-4-2;1-10-8-4-2-7(6-9)3-5-8;1-2-8-5(7)3-4-6;1-2-3-4;3-1(7)8-2(4,5)6/h3-8H,9H2,1-2H3;4-9H,10H2,1-3H3,(H,17,18);4-5H,3H2,1-2H3;3-4H,1-2H3;5H,3-4H2,1-2H3;2-5H,6,9H2,1H3;2-3H2,1H3;3H,2H2,1H3;/b;;;;7-5+;;;;.
What are the key properties of ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate?
ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate has a molecular weight of 1673.72 g/mol, XLogP of 14.98, 19 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate is sourced from PubChem (CID 157290155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).