methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate

C10H12BrNO3 — CID 165416852

IUPACmethyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate
SMILESCCCn1cc(Br)cc(C(=O)OC)c1=O
InChIInChI=1S/C10H12BrNO3/c1-3-4-12-6-7(11)5-8(9(12)13)10(14)15-2/h5-6H,3-4H2,1-2H3
InChIKeyJMTWDYSAGQNDRW-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.81
Rot. Bonds3

About methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate

methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate (PubChem CID 165416852) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate
PubChem CID165416852
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Namemethyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate
SMILESCCCn1cc(Br)cc(C(=O)OC)c1=O
InChIInChI=1S/C10H12BrNO3/c1-3-4-12-6-7(11)5-8(9(12)13)10(14)15-2/h5-6H,3-4H2,1-2H3
InChIKeyJMTWDYSAGQNDRW-UHFFFAOYSA-N
XLogP1.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate (CID 165416852) is methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate is CCCn1cc(Br)cc(C(=O)OC)c1=O.
What is the InChIKey of methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate?
The InChIKey is JMTWDYSAGQNDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-3-4-12-6-7(11)5-8(9(12)13)10(14)15-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate?
methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate has a molecular weight of 274.11 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-oxo-1-propylpyridine-3-carboxylate is sourced from PubChem (CID 165416852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).