6-(6-bromo-2-pyridinyl)heptanoic acid

C12H16BrNO2 — CID 58201328

IUPAC6-(6-bromo-2-pyridinyl)heptanoic acid
SMILESCC(CCCCC(=O)O)c1cccc(Br)n1
InChIInChI=1S/C12H16BrNO2/c1-9(5-2-3-8-12(15)16)10-6-4-7-11(13)14-10/h4,6-7,9H,2-3,5,8H2,1H3,(H,15,16)
InChIKeyOPSSUODXFSBSJI-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.59
Rot. Bonds6

About 6-(6-bromo-2-pyridinyl)heptanoic acid

6-(6-bromo-2-pyridinyl)heptanoic acid (PubChem CID 58201328) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 6-(6-bromo-2-pyridinyl)heptanoic acid.

Molecular Properties

Compound Name6-(6-bromo-2-pyridinyl)heptanoic acid
PubChem CID58201328
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name6-(6-bromo-2-pyridinyl)heptanoic acid
SMILESCC(CCCCC(=O)O)c1cccc(Br)n1
InChIInChI=1S/C12H16BrNO2/c1-9(5-2-3-8-12(15)16)10-6-4-7-11(13)14-10/h4,6-7,9H,2-3,5,8H2,1H3,(H,15,16)
InChIKeyOPSSUODXFSBSJI-UHFFFAOYSA-N
XLogP3.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate
CID 58201343
5-[(6-bromopyridine-2-carbonyl)amino]-4-methylpentanoic acid
CID 114037558
(1S)-1-(6-bromo-2-pyridinyl)propan-1-ol
CID 124585075
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
5-(2,3-dimethylphenyl)hexanoic acid
CID 68852167
6-bromoheptanoic acid
CID 18767531
6,6-dibromohexanoic acid
CID 87666257
2-methoxy-6-octan-2-ylpyridine
CID 170048215
(1R)-1-(6-bromo-2-pyridinyl)-4-methylpentan-1-amine;hydrochloride
CID 171203416
(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid
CID 131029134
methyl (2R)-2-(6-bromo-2-pyridinyl)-2-hydroxyacetate
CID 129394725
benzoic acid;16-methylheptadecanoic acid
CID 70376477

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-2-pyridinyl)heptanoic acid?
The IUPAC name of 6-(6-bromo-2-pyridinyl)heptanoic acid (CID 58201328) is 6-(6-bromo-2-pyridinyl)heptanoic acid.
What is the SMILES notation for 6-(6-bromo-2-pyridinyl)heptanoic acid?
The canonical SMILES for 6-(6-bromo-2-pyridinyl)heptanoic acid is CC(CCCCC(=O)O)c1cccc(Br)n1.
What is the InChIKey of 6-(6-bromo-2-pyridinyl)heptanoic acid?
The InChIKey is OPSSUODXFSBSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9(5-2-3-8-12(15)16)10-6-4-7-11(13)14-10/h4,6-7,9H,2-3,5,8H2,1H3,(H,15,16).
What are the key properties of 6-(6-bromo-2-pyridinyl)heptanoic acid?
6-(6-bromo-2-pyridinyl)heptanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-2-pyridinyl)heptanoic acid is sourced from PubChem (CID 58201328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).