6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid

C16H20BrClN2O2 — CID 175089567

IUPAC6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid
SMILESCC(C)(C)C(CCCc1nc(Cl)c(C#N)cc1Br)CC(=O)O
InChIInChI=1S/C16H20BrClN2O2/c1-16(2,3)11(8-14(21)22)5-4-6-13-12(17)7-10(9-19)15(18)20-13/h7,11H,4-6,8H2,1-3H3,(H,21,22)
InChIKeyNFYLQGDEEJJTMZ-UHFFFAOYSA-N
MW387.71 g/mol
LogP4.83
Rot. Bonds6

About 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid

6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid (PubChem CID 175089567) has the molecular formula C16H20BrClN2O2 and a molecular weight of 387.71 g/mol. Its IUPAC name is 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid.

Molecular Properties

Compound Name6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid
PubChem CID175089567
Molecular FormulaC16H20BrClN2O2
Molecular Weight387.71 g/mol
Exact Mass386.04
IUPAC Name6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid
SMILESCC(C)(C)C(CCCc1nc(Cl)c(C#N)cc1Br)CC(=O)O
InChIInChI=1S/C16H20BrClN2O2/c1-16(2,3)11(8-14(21)22)5-4-6-13-12(17)7-10(9-19)15(18)20-13/h7,11H,4-6,8H2,1-3H3,(H,21,22)
InChIKeyNFYLQGDEEJJTMZ-UHFFFAOYSA-N
XLogP4.83
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.71
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid?
The IUPAC name of 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid (CID 175089567) is 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid.
What is the SMILES notation for 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid?
The canonical SMILES for 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid is CC(C)(C)C(CCCc1nc(Cl)c(C#N)cc1Br)CC(=O)O.
What is the InChIKey of 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid?
The InChIKey is NFYLQGDEEJJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O2/c1-16(2,3)11(8-14(21)22)5-4-6-13-12(17)7-10(9-19)15(18)20-13/h7,11H,4-6,8H2,1-3H3,(H,21,22).
What are the key properties of 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid?
6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid has a molecular weight of 387.71 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-6-chloro-5-cyano-2-pyridinyl)-3-tert-butylhexanoic acid is sourced from PubChem (CID 175089567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).