(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate

C15H14BrNO4 — CID 9414456

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2cccnc2)cc1OC
InChIInChI=1S/C15H14BrNO4/c1-19-13-6-11(12(16)7-14(13)20-2)9-21-15(18)10-4-3-5-17-8-10/h3-8H,9H2,1-2H3
InChIKeyFRXQRAIHJXOHBO-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.22
Rot. Bonds5

About (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate

(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate (PubChem CID 9414456) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
PubChem CID9414456
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2cccnc2)cc1OC
InChIInChI=1S/C15H14BrNO4/c1-19-13-6-11(12(16)7-14(13)20-2)9-21-15(18)10-4-3-5-17-8-10/h3-8H,9H2,1-2H3
InChIKeyFRXQRAIHJXOHBO-UHFFFAOYSA-N
XLogP3.22
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate
CID 8862362
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
(5-hydroxy-4,6-dimethyl-3-pyridinyl)methyl pyridine-3-carboxylate
CID 125491915
N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 100899430
CID 51031907
CID 51031907
(111C)methyl pyridine-3-carboxylate
CID 11309537
2-oxopropyl pyridine-3-carboxylate
CID 69192363
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
CID 8821021

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate (CID 9414456) is (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate is COc1cc(Br)c(COC(=O)c2cccnc2)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate?
The InChIKey is FRXQRAIHJXOHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-19-13-6-11(12(16)7-14(13)20-2)9-21-15(18)10-4-3-5-17-8-10/h3-8H,9H2,1-2H3.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate?
(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate is sourced from PubChem (CID 9414456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).