ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate

C11H12BrNO2 — CID 169476080

IUPACethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C=CCBr)c1
InChIInChI=1S/C11H12BrNO2/c1-2-15-11(14)10-6-9(4-3-5-12)7-13-8-10/h3-4,6-8H,2,5H2,1H3
InChIKeyREDUJIOOZYDUTC-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.67
Rot. Bonds4

About ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate

ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate (PubChem CID 169476080) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate
PubChem CID169476080
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Nameethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C=CCBr)c1
InChIInChI=1S/C11H12BrNO2/c1-2-15-11(14)10-6-9(4-3-5-12)7-13-8-10/h3-4,6-8H,2,5H2,1H3
InChIKeyREDUJIOOZYDUTC-UHFFFAOYSA-N
XLogP2.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
methyl 5-(3-aminoprop-1-enyl)pyridine-3-carboxylate
CID 169463930
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
methyl 5-(4-aminobut-1-enyl)pyridine-3-carboxylate
CID 170487339
5-(3-bromoprop-1-enyl)pyridin-3-ol
CID 169475014
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
1-[5-(4-hydroxybut-1-enyl)-3-pyridinyl]ethanone
CID 170476646
5-(3-chloroprop-1-enyl)pyridine-3-carbohydrazide
CID 169477771
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate (CID 169476080) is ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate is CCOC(=O)c1cncc(C=CCBr)c1.
What is the InChIKey of ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate?
The InChIKey is REDUJIOOZYDUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-15-11(14)10-6-9(4-3-5-12)7-13-8-10/h3-4,6-8H,2,5H2,1H3.
What are the key properties of ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate?
ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate has a molecular weight of 270.13 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate is sourced from PubChem (CID 169476080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).