methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate

C16H14BrNO3 — CID 147212369

IUPACmethyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1CC(=O)Cc1ccccn1
InChIInChI=1S/C16H14BrNO3/c1-21-16(20)15-9-12(17)6-5-11(15)8-14(19)10-13-4-2-3-7-18-13/h2-7,9H,8,10H2,1H3
InChIKeyCFLFTXURRZXPSL-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.98
Rot. Bonds5

About methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate

methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate (PubChem CID 147212369) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate
PubChem CID147212369
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Namemethyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1CC(=O)Cc1ccccn1
InChIInChI=1S/C16H14BrNO3/c1-21-16(20)15-9-12(17)6-5-11(15)8-14(19)10-13-4-2-3-7-18-13/h2-7,9H,8,10H2,1H3
InChIKeyCFLFTXURRZXPSL-UHFFFAOYSA-N
XLogP2.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
5-bromo-2-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 62074818
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922
methyl 3-bromo-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 102767039
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
5-bromo-2-(pyridin-2-ylmethoxy)benzoic acid
CID 28981361
1-(5-bromo-2-phenylmethoxyphenyl)-2-pyridin-2-ylethanone
CID 158421161
methyl 2-oxo-3-pyridin-2-ylpropanoate
CID 13353658
1-(5-fluoro-2-methylphenyl)-3-pyridin-2-ylpropan-2-one
CID 105373164
1-(2-methoxyethylamino)-3-pyridin-2-ylpropan-2-one
CID 116591647
4-methylidene-1-pyridin-2-ylhexan-2-one
CID 66045043

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate?
The IUPAC name of methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate (CID 147212369) is methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate?
The canonical SMILES for methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate is COC(=O)c1cc(Br)ccc1CC(=O)Cc1ccccn1.
What is the InChIKey of methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate?
The InChIKey is CFLFTXURRZXPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-21-16(20)15-9-12(17)6-5-11(15)8-14(19)10-13-4-2-3-7-18-13/h2-7,9H,8,10H2,1H3.
What are the key properties of methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate?
methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate has a molecular weight of 348.20 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate is sourced from PubChem (CID 147212369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).