methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate

C10H9BrN2O2 — CID 25213091

IUPACmethyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate
SMILESCOC(=O)CCc1cncc(Br)c1C#N
InChIInChI=1S/C10H9BrN2O2/c1-15-10(14)3-2-7-5-13-6-9(11)8(7)4-12/h5-6H,2-3H2,1H3
InChIKeyUBFCFLGPVUINOR-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.82
Rot. Bonds3

About methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate

methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate (PubChem CID 25213091) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate
PubChem CID25213091
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Namemethyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate
SMILESCOC(=O)CCc1cncc(Br)c1C#N
InChIInChI=1S/C10H9BrN2O2/c1-15-10(14)3-2-7-5-13-6-9(11)8(7)4-12/h5-6H,2-3H2,1H3
InChIKeyUBFCFLGPVUINOR-UHFFFAOYSA-N
XLogP1.82
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate?
The IUPAC name of methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate (CID 25213091) is methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate?
The canonical SMILES for methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate is COC(=O)CCc1cncc(Br)c1C#N.
What is the InChIKey of methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate?
The InChIKey is UBFCFLGPVUINOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-15-10(14)3-2-7-5-13-6-9(11)8(7)4-12/h5-6H,2-3H2,1H3.
What are the key properties of methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate?
methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate has a molecular weight of 269.10 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate is sourced from PubChem (CID 25213091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).