2-methylpropyl 6-bromopyridine-3-carboxylate

C10H12BrNO2 — CID 66465142

IUPAC2-methylpropyl 6-bromopyridine-3-carboxylate
SMILESCC(C)COC(=O)c1ccc(Br)nc1
InChIInChI=1S/C10H12BrNO2/c1-7(2)6-14-10(13)8-3-4-9(11)12-5-8/h3-5,7H,6H2,1-2H3
InChIKeyCTVQFSSVEBMLDF-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.66
Rot. Bonds3

About 2-methylpropyl 6-bromopyridine-3-carboxylate

2-methylpropyl 6-bromopyridine-3-carboxylate (PubChem CID 66465142) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-methylpropyl 6-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-bromopyridine-3-carboxylate
PubChem CID66465142
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name2-methylpropyl 6-bromopyridine-3-carboxylate
SMILESCC(C)COC(=O)c1ccc(Br)nc1
InChIInChI=1S/C10H12BrNO2/c1-7(2)6-14-10(13)8-3-4-9(11)12-5-8/h3-5,7H,6H2,1-2H3
InChIKeyCTVQFSSVEBMLDF-UHFFFAOYSA-N
XLogP2.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentyl 6-bromopyridine-3-carboxylate
CID 103285936
heptyl 6-bromopyridine-3-carboxylate
CID 66462584
2-methylpropyl 4-aminobenzoate
CID 23616374
2-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
6-bromo-N-ethyl-N-propan-2-ylpyridine-3-carboxamide
CID 66463467
methyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]-2-methylpropanoate
CID 66463709
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
(2-chlorophenyl)methyl 6-bromopyridine-3-carboxylate
CID 66465143
6-bromo-N-(2-methylpropyl)-N-pentan-3-ylpyridine-3-carboxamide
CID 79484236
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-bromopyridine-3-carboxylate?
The IUPAC name of 2-methylpropyl 6-bromopyridine-3-carboxylate (CID 66465142) is 2-methylpropyl 6-bromopyridine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-bromopyridine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 6-bromopyridine-3-carboxylate is CC(C)COC(=O)c1ccc(Br)nc1.
What is the InChIKey of 2-methylpropyl 6-bromopyridine-3-carboxylate?
The InChIKey is CTVQFSSVEBMLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-7(2)6-14-10(13)8-3-4-9(11)12-5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl 6-bromopyridine-3-carboxylate?
2-methylpropyl 6-bromopyridine-3-carboxylate has a molecular weight of 258.12 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 66465142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).