tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate

C13H16BrNO2 — CID 155787571

IUPACtert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate
SMILESCc1cccc(/C=C(\Br)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H16BrNO2/c1-9-6-5-7-10(15-9)8-11(14)12(16)17-13(2,3)4/h5-8H,1-4H3/b11-8-
InChIKeyJTAHJAVQBZKZNF-FLIBITNWSA-N
MW298.18 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate

tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate (PubChem CID 155787571) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate
PubChem CID155787571
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nametert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate
SMILESCc1cccc(/C=C(\Br)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H16BrNO2/c1-9-6-5-7-10(15-9)8-11(14)12(16)17-13(2,3)4/h5-8H,1-4H3/b11-8-
InChIKeyJTAHJAVQBZKZNF-FLIBITNWSA-N
XLogP3.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate (CID 155787571) is tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate is Cc1cccc(/C=C(\Br)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate?
The InChIKey is JTAHJAVQBZKZNF-FLIBITNWSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-6-5-7-10(15-9)8-11(14)12(16)17-13(2,3)4/h5-8H,1-4H3/b11-8-.
What are the key properties of tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate?
tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate has a molecular weight of 298.18 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 155787571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).