2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid

C15H13Br2NO2 — CID 105368877

IUPAC2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
SMILESCc1cnc(C(Cc2ccc(Br)cc2)C(=O)O)c(Br)c1
InChIInChI=1S/C15H13Br2NO2/c1-9-6-13(17)14(18-8-9)12(15(19)20)7-10-2-4-11(16)5-3-10/h2-6,8,12H,7H2,1H3,(H,19,20)
InChIKeyJICGSVGPZZAIOF-UHFFFAOYSA-N
MW399.08 g/mol
LogP4.33
Rot. Bonds4

About 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid

2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid (PubChem CID 105368877) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
PubChem CID105368877
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
SMILESCc1cnc(C(Cc2ccc(Br)cc2)C(=O)O)c(Br)c1
InChIInChI=1S/C15H13Br2NO2/c1-9-6-13(17)14(18-8-9)12(15(19)20)7-10-2-4-11(16)5-3-10/h2-6,8,12H,7H2,1H3,(H,19,20)
InChIKeyJICGSVGPZZAIOF-UHFFFAOYSA-N
XLogP4.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 114838809
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
CID 104573110
3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
CID 104606821
2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 106879276
3-(4-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
CID 104572566
2-(3-bromo-5-chloro-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 114838814
2-(5-bromo-3-methyl-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 104573362
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 105366565
2-(3,6-dimethylpyrazin-2-yl)-3-phenylpropanoic acid
CID 104571517
3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid
CID 114223536
3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid
CID 103080580
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid?
The IUPAC name of 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid (CID 105368877) is 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid?
The canonical SMILES for 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid is Cc1cnc(C(Cc2ccc(Br)cc2)C(=O)O)c(Br)c1.
What is the InChIKey of 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid?
The InChIKey is JICGSVGPZZAIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c1-9-6-13(17)14(18-8-9)12(15(19)20)7-10-2-4-11(16)5-3-10/h2-6,8,12H,7H2,1H3,(H,19,20).
What are the key properties of 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid?
2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid has a molecular weight of 399.08 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 105368877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).