ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate

C10H14BrNO2 — CID 142289362

IUPACethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(CBr)nc1
InChIInChI=1S/C8H8BrNO2.C2H6/c1-12-8(11)6-2-3-7(4-9)10-5-6;1-2/h2-3,5H,4H2,1H3;1-2H3
InChIKeyHYKIRPSKQBABIM-UHFFFAOYSA-N
MW260.13 g/mol
LogP2.79
Rot. Bonds2

About ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate

ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate (PubChem CID 142289362) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
PubChem CID142289362
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Nameethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(CBr)nc1
InChIInChI=1S/C8H8BrNO2.C2H6/c1-12-8(11)6-2-3-7(4-9)10-5-6;1-2/h2-3,5H,4H2,1H3;1-2H3
InChIKeyHYKIRPSKQBABIM-UHFFFAOYSA-N
XLogP2.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
methyl 2-(bromomethyl)quinoline-7-carboxylate
CID 168980645
methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
CID 107722368
methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate
CID 107746223
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
methyl 6-[(2-methylprop-2-enylamino)methyl]pyridine-3-carboxylate
CID 114616881
methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate
CID 82715949
methyl 6-[(2-bromophenyl)methoxymethyl]pyridine-3-carboxylate
CID 82828515
ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91575193
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate (CID 142289362) is ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate is CC.COC(=O)c1ccc(CBr)nc1.
What is the InChIKey of ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The InChIKey is HYKIRPSKQBABIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.C2H6/c1-12-8(11)6-2-3-7(4-9)10-5-6;1-2/h2-3,5H,4H2,1H3;1-2H3.
What are the key properties of ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate?
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate has a molecular weight of 260.13 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate is sourced from PubChem (CID 142289362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).