ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate

C11H14BrNO2 — CID 129451473

IUPACethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)ccnc1Br
InChIInChI=1S/C11H14BrNO2/c1-4-15-11(14)9-8(7(2)3)5-6-13-10(9)12/h5-7H,4H2,1-3H3
InChIKeyLMOLTEAAVQDAKJ-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.14
Rot. Bonds3

About ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate

ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate (PubChem CID 129451473) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
PubChem CID129451473
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Nameethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)ccnc1Br
InChIInChI=1S/C11H14BrNO2/c1-4-15-11(14)9-8(7(2)3)5-6-13-10(9)12/h5-7H,4H2,1-3H3
InChIKeyLMOLTEAAVQDAKJ-UHFFFAOYSA-N
XLogP3.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.14
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

diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl 2-bromo-4-methoxypyridine-3-carboxylate
CID 90167118
methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate
CID 139847738
ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
CID 59589379
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196
ethyl 3-bromopyrazine-2-carboxylate
CID 91884522
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134685855
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 6-oxo-4-propan-2-yl-1H-pyridazine-5-carboxylate
CID 54528927
ethyl 2-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71742950
ethyl 2-bromo-5-(difluoromethyl)-3-methoxypyridine-4-carboxylate
CID 134685048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate (CID 129451473) is ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate is CCOC(=O)c1c(C(C)C)ccnc1Br.
What is the InChIKey of ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate?
The InChIKey is LMOLTEAAVQDAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-4-15-11(14)9-8(7(2)3)5-6-13-10(9)12/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate?
ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate has a molecular weight of 272.14 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 129451473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).