methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate

C14H13BrN2O3 — CID 103588331

IUPACmethyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cc(N)cc(Br)c2)nc1
InChIInChI=1S/C14H13BrN2O3/c1-19-14(18)9-2-3-12(17-7-9)8-20-13-5-10(15)4-11(16)6-13/h2-7H,8,16H2,1H3
InChIKeyXOKYFDJZYMEXJY-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.79
Rot. Bonds4

About methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate

methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate (PubChem CID 103588331) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate
PubChem CID103588331
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Namemethyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cc(N)cc(Br)c2)nc1
InChIInChI=1S/C14H13BrN2O3/c1-19-14(18)9-2-3-12(17-7-9)8-20-13-5-10(15)4-11(16)6-13/h2-7H,8,16H2,1H3
InChIKeyXOKYFDJZYMEXJY-UHFFFAOYSA-N
XLogP2.79
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
CID 107722368
methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
CID 104795982
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[(2-amino-6-fluorophenoxy)methyl]pyridine-3-carboxylate
CID 104831209
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 6-[(2-bromophenyl)methoxymethyl]pyridine-3-carboxylate
CID 82828515
methyl 6-[(4-oxocyclohexyl)oxymethyl]pyridine-3-carboxylate
CID 113414185
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
3-bromo-5-(quinolin-2-ylmethoxy)aniline
CID 103588166
methyl 6-[[2-fluoro-4-(hydroxymethyl)phenoxy]methyl]pyridine-3-carboxylate
CID 107690536

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate (CID 103588331) is methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(COc2cc(N)cc(Br)c2)nc1.
What is the InChIKey of methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate?
The InChIKey is XOKYFDJZYMEXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-19-14(18)9-2-3-12(17-7-9)8-20-13-5-10(15)4-11(16)6-13/h2-7H,8,16H2,1H3.
What are the key properties of methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate?
methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 103588331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).