methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde

C36H34BrN3O5 — CID 54440107

IUPACmethyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde
SMILESCOC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Cc2cccc(C)c2)c1.Cc1cccc(Cc2ccncc2C=O)c1
InChIInChI=1S/C15H15NO2.C14H13NO.C7H6BrNO2/c1-11-4-3-5-12(6-11)7-13-8-14(10-16-9-13)15(17)18-2;1-11-3-2-4-12(7-11)8-13-5-6-15-9-14(13)10-16;1-11-7(10)5-2-6(8)4-9-3-5/h3-6,8-10H,7H2,1-2H3;2-7,9-10H,8H2,1H3;2-4H,1H3
InChIKeyWNMUEGIBUYTRQC-UHFFFAOYSA-N
MW668.59 g/mol
LogP7.19
Rot. Bonds7

About methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde

methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde (PubChem CID 54440107) has the molecular formula C36H34BrN3O5 and a molecular weight of 668.59 g/mol. Its IUPAC name is methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Namemethyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde
PubChem CID54440107
Molecular FormulaC36H34BrN3O5
Molecular Weight668.59 g/mol
Exact Mass667.17
IUPAC Namemethyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde
SMILESCOC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Cc2cccc(C)c2)c1.Cc1cccc(Cc2ccncc2C=O)c1
InChIInChI=1S/C15H15NO2.C14H13NO.C7H6BrNO2/c1-11-4-3-5-12(6-11)7-13-8-14(10-16-9-13)15(17)18-2;1-11-3-2-4-12(7-11)8-13-5-6-15-9-14(13)10-16;1-11-7(10)5-2-6(8)4-9-3-5/h3-6,8-10H,7H2,1-2H3;2-7,9-10H,8H2,1H3;2-4H,1H3
InChIKeyWNMUEGIBUYTRQC-UHFFFAOYSA-N
XLogP7.19
TPSA108.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.59
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Hepronicate
CID 3588
[(1R,2R,4aR,5R,8aS)-5-[(E)-2-[(5E)-5-[(3-bromophenyl)methylidene]-2-oxofuran-3-yl]ethenyl]-1,4a-dimethyl-6-methylidene-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate
CID 44437490
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate
CID 11546784
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
Anthracene-9,10-diylbil(methylene) dinicotinate
CID 139203779
1,3,5-Tris(nicotinoyloxy-methyl)benzene
CID 139291681
Ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537229
Methyl 4-[(2-bromophenyl)methyl]pyridine-3-carboxylate
CID 85626313
Methyl 2-[3'-bromo-5'-formylphenyl]nicotinate
CID 19093476
Dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate
CID 22450858

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde?
The IUPAC name of methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde (CID 54440107) is methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde.
What is the SMILES notation for methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde?
The canonical SMILES for methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde is COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Cc2cccc(C)c2)c1.Cc1cccc(Cc2ccncc2C=O)c1.
What is the InChIKey of methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde?
The InChIKey is WNMUEGIBUYTRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C14H13NO.C7H6BrNO2/c1-11-4-3-5-12(6-11)7-13-8-14(10-16-9-13)15(17)18-2;1-11-3-2-4-12(7-11)8-13-5-6-15-9-14(13)10-16;1-11-7(10)5-2-6(8)4-9-3-5/h3-6,8-10H,7H2,1-2H3;2-7,9-10H,8H2,1H3;2-4H,1H3.
What are the key properties of methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde?
methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde has a molecular weight of 668.59 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 54440107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).