6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile

C47H34Br2N10O8 — CID 159249205

IUPAC6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile
SMILESCOC(=O)c1cc(-c2cc(C)ccn2)nc(-c2cccc(C#N)n2)c1.COC(=O)c1cc(Br)nc(-c2cc(C)ccn2)c1.Cc1cccc(C#N)n1.N#Cc1cccc(Br)n1.O=C=O.O=C=O
InChIInChI=1S/C19H14N4O2.C13H11BrN2O2.C7H6N2.C6H3BrN2.2CO2/c1-12-6-7-21-16(8-12)18-10-13(19(24)25-2)9-17(23-18)15-5-3-4-14(11-20)22-15;1-8-3-4-15-10(5-8)11-6-9(13(17)18-2)7-12(14)16-11;1-6-3-2-4-7(5-8)9-6;7-6-3-1-2-5(4-8)9-6;2*2-1-3/h3-10H,1-2H3;3-7H,1-2H3;2-4H,1H3;1-3H;;
InChIKeyKVBOBCJSZKLWPZ-UHFFFAOYSA-N
MW1026.66 g/mol
LogP7.98
Rot. Bonds5

About 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile

6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile (PubChem CID 159249205) has the molecular formula C47H34Br2N10O8 and a molecular weight of 1026.66 g/mol. Its IUPAC name is 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile
PubChem CID159249205
Molecular FormulaC47H34Br2N10O8
Molecular Weight1026.66 g/mol
Exact Mass1024.09
IUPAC Name6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile
SMILESCOC(=O)c1cc(-c2cc(C)ccn2)nc(-c2cccc(C#N)n2)c1.COC(=O)c1cc(Br)nc(-c2cc(C)ccn2)c1.Cc1cccc(C#N)n1.N#Cc1cccc(Br)n1.O=C=O.O=C=O
InChIInChI=1S/C19H14N4O2.C13H11BrN2O2.C7H6N2.C6H3BrN2.2CO2/c1-12-6-7-21-16(8-12)18-10-13(19(24)25-2)9-17(23-18)15-5-3-4-14(11-20)22-15;1-8-3-4-15-10(5-8)11-6-9(13(17)18-2)7-12(14)16-11;1-6-3-2-4-7(5-8)9-6;7-6-3-1-2-5(4-8)9-6;2*2-1-3/h3-10H,1-2H3;3-7H,1-2H3;2-4H,1H3;1-3H;;
InChIKeyKVBOBCJSZKLWPZ-UHFFFAOYSA-N
XLogP7.98
TPSA282.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.66
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
2,2-Difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid
CID 158714979
Methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate
CID 11546784
Ruthenium(II)-tris(2,2'-bipyridyl-4,4'-dicarboxylate)
CID 129713188
Ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 134844682
Chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate
CID 139089843
Ethyl 2-phenyl-6-pyridin-2-ylpyridine-4-carboxylate
CID 139126464
Cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)
CID 139258579
Cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate
CID 139258580
CID 162407753
CID 162407753

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile?
The IUPAC name of 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile (CID 159249205) is 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile.
What is the SMILES notation for 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile?
The canonical SMILES for 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile is COC(=O)c1cc(-c2cc(C)ccn2)nc(-c2cccc(C#N)n2)c1.COC(=O)c1cc(Br)nc(-c2cc(C)ccn2)c1.Cc1cccc(C#N)n1.N#Cc1cccc(Br)n1.O=C=O.O=C=O.
What is the InChIKey of 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile?
The InChIKey is KVBOBCJSZKLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2.C13H11BrN2O2.C7H6N2.C6H3BrN2.2CO2/c1-12-6-7-21-16(8-12)18-10-13(19(24)25-2)9-17(23-18)15-5-3-4-14(11-20)22-15;1-8-3-4-15-10(5-8)11-6-9(13(17)18-2)7-12(14)16-11;1-6-3-2-4-7(5-8)9-6;7-6-3-1-2-5(4-8)9-6;2*2-1-3/h3-10H,1-2H3;3-7H,1-2H3;2-4H,1H3;1-3H;;.
What are the key properties of 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile?
6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile has a molecular weight of 1026.66 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-2-carbonitrile;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(6-cyano-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;6-methylpyridine-2-carbonitrile is sourced from PubChem (CID 159249205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).