ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate

C10H14BrNO2 — CID 169269843

IUPACethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
SMILESCC.COC(=O)c1nc(Br)ccc1C
InChIInChI=1S/C8H8BrNO2.C2H6/c1-5-3-4-6(9)10-7(5)8(11)12-2;1-2/h3-4H,1-2H3;1-2H3
InChIKeyPQLAFFJIQZDUHS-UHFFFAOYSA-N
MW260.13 g/mol
LogP2.97
Rot. Bonds1

About ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate

ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate (PubChem CID 169269843) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
PubChem CID169269843
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Nameethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
SMILESCC.COC(=O)c1nc(Br)ccc1C
InChIInChI=1S/C8H8BrNO2.C2H6/c1-5-3-4-6(9)10-7(5)8(11)12-2;1-2/h3-4H,1-2H3;1-2H3
InChIKeyPQLAFFJIQZDUHS-UHFFFAOYSA-N
XLogP2.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethane;methyl 6-bromo-3-methylpyridine-2-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

methyl 3-methyl-6-phenylpyridine-2-carboxylate
CID 118174962
ethane;methyl 2,5-dimethylpyrimidine-4-carboxylate
CID 145450244
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
methyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate
CID 84728484
methyl 4-bromo-1,5-dimethylindazole-3-carboxylate
CID 156526127
methyl 6-bromo-2-formylpyridine-3-carboxylate
CID 112757160
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 6-bromo-3-chloro-5-methylpyridine-2-carboxylate
CID 135240587
methyl 6-bromo-2-tert-butylpyridine-3-carboxylate
CID 126628889
methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate
CID 167230972
ethyl 3-acetamido-6-bromopyridine-2-carboxylate
CID 90044467

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate?
The IUPAC name of ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate (CID 169269843) is ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate.
What is the SMILES notation for ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate?
The canonical SMILES for ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate is CC.COC(=O)c1nc(Br)ccc1C.
What is the InChIKey of ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate?
The InChIKey is PQLAFFJIQZDUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.C2H6/c1-5-3-4-6(9)10-7(5)8(11)12-2;1-2/h3-4H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate?
ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate has a molecular weight of 260.13 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 169269843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).