tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate

C12H14BrNO2 — CID 68608642

IUPACtert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cncc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)5-4-9-6-10(13)8-14-7-9/h4-8H,1-3H3
InChIKeyITWAJFFCKZFUBO-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate

tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate (PubChem CID 68608642) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate
PubChem CID68608642
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nametert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cncc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)5-4-9-6-10(13)8-14-7-9/h4-8H,1-3H3
InChIKeyITWAJFFCKZFUBO-UHFFFAOYSA-N
XLogP3.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.20
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 3-(5-bromo-3-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate (CID 68608642) is tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cncc(Br)c1.
What is the InChIKey of tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate?
The InChIKey is ITWAJFFCKZFUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)5-4-9-6-10(13)8-14-7-9/h4-8H,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate?
tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate has a molecular weight of 284.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 68608642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).