methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate

C10H12BrNO2 — CID 134985765

IUPACmethyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate
SMILESC=CCC1C=CN(C(=O)OC)C=C1Br
InChIInChI=1S/C10H12BrNO2/c1-3-4-8-5-6-12(7-9(8)11)10(13)14-2/h3,5-8H,1,4H2,2H3
InChIKeyLGWMGIHVQNQEPU-UHFFFAOYSA-N
MW258.11 g/mol
LogP3.01
Rot. Bonds2

About methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate

methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate (PubChem CID 134985765) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate
PubChem CID134985765
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate
SMILESC=CCC1C=CN(C(=O)OC)C=C1Br
InChIInChI=1S/C10H12BrNO2/c1-3-4-8-5-6-12(7-9(8)11)10(13)14-2/h3,5-8H,1,4H2,2H3
InChIKeyLGWMGIHVQNQEPU-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-4H-pyridine-1-carboxylate
CID 12220932
methyl 4-ethyl-4H-pyridine-1-carboxylate
CID 12853362
methyl 4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 13382555
3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid
CID 175093066
Methyl 4-(propan-2-yl)pyridine-1(4H)-carboxylate
CID 12853363
tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate
CID 14171858

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate?
The IUPAC name of methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate (CID 134985765) is methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate?
The canonical SMILES for methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate is C=CCC1C=CN(C(=O)OC)C=C1Br.
What is the InChIKey of methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate?
The InChIKey is LGWMGIHVQNQEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-3-4-8-5-6-12(7-9(8)11)10(13)14-2/h3,5-8H,1,4H2,2H3.
What are the key properties of methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate?
methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate has a molecular weight of 258.11 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 134985765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).