1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate

C30H30Br2N2O4 — CID 54115456

IUPAC1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(C)c1.Cc1ccc(CBr)cc1
InChIInChI=1S/C15H15NO2.C8H9Br.C7H6BrNO2/c1-11-5-3-6-12(9-11)10-14-13(15(17)18-2)7-4-8-16-14;1-7-2-4-8(6-9)5-3-7;1-11-7(10)5-3-2-4-9-6(5)8/h3-9H,10H2,1-2H3;2-5H,6H2,1H3;2-4H,1H3
InChIKeyNKAIEAIFGYVCBJ-UHFFFAOYSA-N
MW642.39 g/mol
LogP7.29
Rot. Bonds5

About 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate

1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate (PubChem CID 54115456) has the molecular formula C30H30Br2N2O4 and a molecular weight of 642.39 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate
PubChem CID54115456
Molecular FormulaC30H30Br2N2O4
Molecular Weight642.39 g/mol
Exact Mass640.06
IUPAC Name1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(C)c1.Cc1ccc(CBr)cc1
InChIInChI=1S/C15H15NO2.C8H9Br.C7H6BrNO2/c1-11-5-3-6-12(9-11)10-14-13(15(17)18-2)7-4-8-16-14;1-7-2-4-8(6-9)5-3-7;1-11-7(10)5-3-2-4-9-6(5)8/h3-9H,10H2,1-2H3;2-5H,6H2,1H3;2-4H,1H3
InChIKeyNKAIEAIFGYVCBJ-UHFFFAOYSA-N
XLogP7.29
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.39
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Dimethyl [2,2'-bipyridine]-3,3'-dicarboxylate
CID 417467
Methyl 4-bromoquinoline-8-carboxylate
CID 11514508
Methyl 2-(4-methylphenyl)pyridine-3-carboxylate
CID 15506050
Methyl 4-bromoquinoline-3-carboxylate
CID 112703939
Methyl 6-(4,4'-di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)nicotinate
CID 155908909
Methyl 4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-2-(3-methylpyridin-2-yl)-[1,1'-biphenyl]-4-carboxylate
CID 155908965
Diethyl [2,2'-bipyridine]-3,3'-dicarboxylate
CID 400492
Isobutyl 2-(3-isobutoxycarbonyl-2-pyridyl)pyridine-3-carboxylate
CID 400493
Ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate
CID 11385429
Ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Methyl 2-[3-bromophenyl]nicotinate
CID 19093470

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate (CID 54115456) is 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate is COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(C)c1.Cc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate?
The InChIKey is NKAIEAIFGYVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C8H9Br.C7H6BrNO2/c1-11-5-3-6-12(9-11)10-14-13(15(17)18-2)7-4-8-16-14;1-7-2-4-8(6-9)5-3-7;1-11-7(10)5-3-2-4-9-6(5)8/h3-9H,10H2,1-2H3;2-5H,6H2,1H3;2-4H,1H3.
What are the key properties of 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate?
1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate has a molecular weight of 642.39 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 54115456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).