methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate

C10H12BrNO2 — CID 107586803

IUPACmethyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate
SMILESCOC(=O)C(Br)Cc1cncc(C)c1
InChIInChI=1S/C10H12BrNO2/c1-7-3-8(6-12-5-7)4-9(11)10(13)14-2/h3,5-6,9H,4H2,1-2H3
InChIKeyKQROUKZFKOBRRX-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.87
Rot. Bonds3

About methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate

methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate (PubChem CID 107586803) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate
PubChem CID107586803
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate
SMILESCOC(=O)C(Br)Cc1cncc(C)c1
InChIInChI=1S/C10H12BrNO2/c1-7-3-8(6-12-5-7)4-9(11)10(13)14-2/h3,5-6,9H,4H2,1-2H3
InChIKeyKQROUKZFKOBRRX-UHFFFAOYSA-N
XLogP1.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate?
The IUPAC name of methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate (CID 107586803) is methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate is COC(=O)C(Br)Cc1cncc(C)c1.
What is the InChIKey of methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate?
The InChIKey is KQROUKZFKOBRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-7-3-8(6-12-5-7)4-9(11)10(13)14-2/h3,5-6,9H,4H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate?
methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate has a molecular weight of 258.11 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate is sourced from PubChem (CID 107586803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).