3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate

C12H15BrClNO2 — CID 62736938

IUPAC3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H15BrClNO2/c1-12(2,3)4-5-17-11(16)9-6-8(13)7-15-10(9)14/h6-7H,4-5H2,1-3H3
InChIKeyQZWRMPLKZJLMMS-UHFFFAOYSA-N
MW320.61 g/mol
LogP4.09
Rot. Bonds3

About 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate

3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate (PubChem CID 62736938) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate
PubChem CID62736938
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H15BrClNO2/c1-12(2,3)4-5-17-11(16)9-6-8(13)7-15-10(9)14/h6-7H,4-5H2,1-3H3
InChIKeyQZWRMPLKZJLMMS-UHFFFAOYSA-N
XLogP4.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 54.09
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

5-bromo-2-chloropyridine-3-carboxamide
CID 12629794
thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62867303
(3-chlorophenyl)methyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62736574
5-bromo-2-chloro-N-methoxypyridine-3-carboxamide
CID 103636119
(3-methylcyclohexyl)methyl 5-bromo-2-chloropyridine-3-carboxylate
CID 114197388
propyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 103881060
3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate
CID 107382642
N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-bromo-2-chloropyridine-3-carboxamide
CID 62000658
5-bromo-2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylpyridine-3-carboxamide
CID 79389658
5-bromo-2-chloro-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 62001227
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
5-bromo-2-chloropyridine-3-carboxamide;5-bromo-2-chloropyridine-3-carboxylic acid
CID 167685517

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate (CID 62736938) is 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate is CC(C)(C)CCOC(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate?
The InChIKey is QZWRMPLKZJLMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-12(2,3)4-5-17-11(16)9-6-8(13)7-15-10(9)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate?
3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate has a molecular weight of 320.61 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 62736938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).