2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid

C28H35Br2N3O6 — CID 159439430

IUPAC2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid
SMILESN#CC(CCOC1CCCCO1)c1ccc(Br)cn1.O=C(O)C(CCOC1CCCCO1)c1ccc(Br)cn1
InChIInChI=1S/C14H17BrN2O2.C14H18BrNO4/c15-12-4-5-13(17-10-12)11(9-16)6-8-19-14-3-1-2-7-18-14;15-10-4-5-12(16-9-10)11(14(17)18)6-8-20-13-3-1-2-7-19-13/h4-5,10-11,14H,1-3,6-8H2;4-5,9,11,13H,1-3,6-8H2,(H,17,18)
InChIKeyLRZHAFPKINERCW-UHFFFAOYSA-N
MW669.41 g/mol
LogP6.33
Rot. Bonds11

About 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid

2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid (PubChem CID 159439430) has the molecular formula C28H35Br2N3O6 and a molecular weight of 669.41 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid
PubChem CID159439430
Molecular FormulaC28H35Br2N3O6
Molecular Weight669.41 g/mol
Exact Mass667.09
IUPAC Name2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid
SMILESN#CC(CCOC1CCCCO1)c1ccc(Br)cn1.O=C(O)C(CCOC1CCCCO1)c1ccc(Br)cn1
InChIInChI=1S/C14H17BrN2O2.C14H18BrNO4/c15-12-4-5-13(17-10-12)11(9-16)6-8-19-14-3-1-2-7-18-14;15-10-4-5-12(16-9-10)11(14(17)18)6-8-20-13-3-1-2-7-19-13/h4-5,10-11,14H,1-3,6-8H2;4-5,9,11,13H,1-3,6-8H2,(H,17,18)
InChIKeyLRZHAFPKINERCW-UHFFFAOYSA-N
XLogP6.33
TPSA123.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.41
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid with MolForge

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Related Compounds

5-bromo-2-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 150391771
(2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile
CID 99630284
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
(2S)-3-(5-bromo-2-pyridinyl)-2-(oxan-2-yloxy)pentan-3-ol
CID 69166040
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
2-[2-(4-bromophenyl)ethoxy]oxane;[4-[2-(oxan-2-yloxy)ethyl]phenyl]-di(propan-2-yl)silane
CID 159295209
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
2-bromo-5-(oxan-2-yloxymethyl)pyridine
CID 18469682
2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol
CID 58626751
ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid
CID 160574472

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid (CID 159439430) is 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid is N#CC(CCOC1CCCCO1)c1ccc(Br)cn1.O=C(O)C(CCOC1CCCCO1)c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid?
The InChIKey is LRZHAFPKINERCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2.C14H18BrNO4/c15-12-4-5-13(17-10-12)11(9-16)6-8-19-14-3-1-2-7-18-14;15-10-4-5-12(16-9-10)11(14(17)18)6-8-20-13-3-1-2-7-19-13/h4-5,10-11,14H,1-3,6-8H2;4-5,9,11,13H,1-3,6-8H2,(H,17,18).
What are the key properties of 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid?
2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid has a molecular weight of 669.41 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid is sourced from PubChem (CID 159439430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).