bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate

C37H42Br3N3O4 — CID 91463836

IUPACbromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
SMILESBrCc1ccccc1.Brc1ccccn1.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccccc1
InChIInChI=1S/C14H13NO2.C7H6BrNO2.C7H7Br.C5H4BrN.2C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-3-2-4-9-6(5)8;8-6-7-4-2-1-3-5-7;6-5-3-1-2-4-7-5;2*1-2/h2-9H,10H2,1H3;2-4H,1H3;1-5H,6H2;1-4H;2*1-2H3
InChIKeyHPFGLGBBUDLTHK-UHFFFAOYSA-N
MW832.47 g/mol
LogP10.57
Rot. Bonds5

About bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate

bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate (PubChem CID 91463836) has the molecular formula C37H42Br3N3O4 and a molecular weight of 832.47 g/mol. Its IUPAC name is bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namebromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
PubChem CID91463836
Molecular FormulaC37H42Br3N3O4
Molecular Weight832.47 g/mol
Exact Mass829.07
IUPAC Namebromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
SMILESBrCc1ccccc1.Brc1ccccn1.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccccc1
InChIInChI=1S/C14H13NO2.C7H6BrNO2.C7H7Br.C5H4BrN.2C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-3-2-4-9-6(5)8;8-6-7-4-2-1-3-5-7;6-5-3-1-2-4-7-5;2*1-2/h2-9H,10H2,1H3;2-4H,1H3;1-5H,6H2;1-4H;2*1-2H3
InChIKeyHPFGLGBBUDLTHK-UHFFFAOYSA-N
XLogP10.57
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.47
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
Ethyl 4-(3-ethoxycarbonylquinolin-4-yl)quinoline-3-carboxylate
CID 15250003
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Methyl 2-[3-bromophenyl]nicotinate
CID 19093470
Methyl 2-(4-bromophenyl)pyridine-3-carboxylate
CID 117935496
Methyl 2''-fluoro-5''-methyl-2,2':5',3''-terpyridine-3'-carboxylate
CID 59187371
Methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 159201755
Lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane
CID 159202460
Lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate
CID 161047332
Methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 162105592
Methyl [2,3'-bipyridine]-3-carboxylate
CID 14963549
Methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate
CID 11546784

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The IUPAC name of bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate (CID 91463836) is bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate.
What is the SMILES notation for bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The canonical SMILES for bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate is BrCc1ccccc1.Brc1ccccn1.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccccc1.
What is the InChIKey of bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The InChIKey is HPFGLGBBUDLTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.C7H6BrNO2.C7H7Br.C5H4BrN.2C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-3-2-4-9-6(5)8;8-6-7-4-2-1-3-5-7;6-5-3-1-2-4-7-5;2*1-2/h2-9H,10H2,1H3;2-4H,1H3;1-5H,6H2;1-4H;2*1-2H3.
What are the key properties of bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate has a molecular weight of 832.47 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate is sourced from PubChem (CID 91463836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).