methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate

C28H23Br2ClN2O5 — CID 158448755

IUPACmethyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1CCc1ccc(Br)cc1.COC(=O)c1ccc[n+]([O-])c1-c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO2.C13H10BrNO3/c1-20-15(19)12-7-9-14(17)18-13(12)8-4-10-2-5-11(16)6-3-10;1-18-13(16)11-3-2-8-15(17)12(11)9-4-6-10(14)7-5-9/h2-3,5-7,9H,4,8H2,1H3;2-8H,1H3
InChIKeyHDSFUIKRAKUUDM-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.61
Rot. Bonds6

About methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate

methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 158448755) has the molecular formula C28H23Br2ClN2O5 and a molecular weight of 662.76 g/mol. Its IUPAC name is methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID158448755
Molecular FormulaC28H23Br2ClN2O5
Molecular Weight662.76 g/mol
Exact Mass659.97
IUPAC Namemethyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1CCc1ccc(Br)cc1.COC(=O)c1ccc[n+]([O-])c1-c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO2.C13H10BrNO3/c1-20-15(19)12-7-9-14(17)18-13(12)8-4-10-2-5-11(16)6-3-10;1-18-13(16)11-3-2-8-15(17)12(11)9-4-6-10(14)7-5-9/h2-3,5-7,9H,4,8H2,1H3;2-8H,1H3
InChIKeyHDSFUIKRAKUUDM-UHFFFAOYSA-N
XLogP6.61
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-Bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate
CID 2449222
Methyl 2-(4-bromophenyl)pyridine-3-carboxylate
CID 117935496
Ethyl 6-(4-bromo-2-fluorophenyl)-4-chloronicotinate
CID 59377665
Methyl 2'-(4-chloro-2-fluorophenyl)-2,4'-bipyridine-3-carboxylate
CID 90039857
Methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211432
Methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 118436008
Methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
CID 160849225
methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate
CID 175894468
Methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate
CID 11546784
Chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate
CID 139089843
Ethyl 4-(4-chlorophenyl)-6-phenylpyridine-3-carboxylate
CID 50924642
Ethyl 6-(4-chlorophenyl)-4-phenylpyridine-3-carboxylate
CID 50924645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate (CID 158448755) is methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate is COC(=O)c1ccc(Cl)nc1CCc1ccc(Br)cc1.COC(=O)c1ccc[n+]([O-])c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is HDSFUIKRAKUUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2.C13H10BrNO3/c1-20-15(19)12-7-9-14(17)18-13(12)8-4-10-2-5-11(16)6-3-10;1-18-13(16)11-3-2-8-15(17)12(11)9-4-6-10(14)7-5-9/h2-3,5-7,9H,4,8H2,1H3;2-8H,1H3.
What are the key properties of methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate?
methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 662.76 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 158448755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).