methyl 6-bromo-2-tert-butylpyridine-3-carboxylate

C11H14BrNO2 — CID 126628889

IUPACmethyl 6-bromo-2-tert-butylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1C(C)(C)C
InChIInChI=1S/C11H14BrNO2/c1-11(2,3)9-7(10(14)15-4)5-6-8(12)13-9/h5-6H,1-4H3
InChIKeyPLLLBPIIXLVKBC-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.93
Rot. Bonds1

About methyl 6-bromo-2-tert-butylpyridine-3-carboxylate

methyl 6-bromo-2-tert-butylpyridine-3-carboxylate (PubChem CID 126628889) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 6-bromo-2-tert-butylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-tert-butylpyridine-3-carboxylate
PubChem CID126628889
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 6-bromo-2-tert-butylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1C(C)(C)C
InChIInChI=1S/C11H14BrNO2/c1-11(2,3)9-7(10(14)15-4)5-6-8(12)13-9/h5-6H,1-4H3
InChIKeyPLLLBPIIXLVKBC-UHFFFAOYSA-N
XLogP2.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.93
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

methyl 6-bromo-2-formylpyridine-3-carboxylate
CID 112757160
methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028986
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
CID 169269843
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
6-bromo-2-methoxypyridine-3-carboxylic acid
CID 71303922
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134635581
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoate
CID 167730897

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-tert-butylpyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-tert-butylpyridine-3-carboxylate (CID 126628889) is methyl 6-bromo-2-tert-butylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-tert-butylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-tert-butylpyridine-3-carboxylate is COC(=O)c1ccc(Br)nc1C(C)(C)C.
What is the InChIKey of methyl 6-bromo-2-tert-butylpyridine-3-carboxylate?
The InChIKey is PLLLBPIIXLVKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-11(2,3)9-7(10(14)15-4)5-6-8(12)13-9/h5-6H,1-4H3.
What are the key properties of methyl 6-bromo-2-tert-butylpyridine-3-carboxylate?
methyl 6-bromo-2-tert-butylpyridine-3-carboxylate has a molecular weight of 272.14 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-tert-butylpyridine-3-carboxylate is sourced from PubChem (CID 126628889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).