5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid

C13H16BrClN2O2 — CID 90017559

IUPAC5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
SMILESN#Cc1cc(Br)ccc1OCC1CCNCC1.OCl
InChIInChI=1S/C13H15BrN2O.ClHO/c14-12-1-2-13(11(7-12)8-15)17-9-10-3-5-16-6-4-10;1-2/h1-2,7,10,16H,3-6,9H2;2H
InChIKeyMOLKCHWJWVOZIX-UHFFFAOYSA-N
MW347.64 g/mol
LogP2.83
Rot. Bonds3

About 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid

5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid (PubChem CID 90017559) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid.

Molecular Properties

Compound Name5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
PubChem CID90017559
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Name5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
SMILESN#Cc1cc(Br)ccc1OCC1CCNCC1.OCl
InChIInChI=1S/C13H15BrN2O.ClHO/c14-12-1-2-13(11(7-12)8-15)17-9-10-3-5-16-6-4-10;1-2/h1-2,7,10,16H,3-6,9H2;2H
InChIKeyMOLKCHWJWVOZIX-UHFFFAOYSA-N
XLogP2.83
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid?
The IUPAC name of 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid (CID 90017559) is 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid.
What is the SMILES notation for 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid?
The canonical SMILES for 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid is N#Cc1cc(Br)ccc1OCC1CCNCC1.OCl.
What is the InChIKey of 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid?
The InChIKey is MOLKCHWJWVOZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O.ClHO/c14-12-1-2-13(11(7-12)8-15)17-9-10-3-5-16-6-4-10;1-2/h1-2,7,10,16H,3-6,9H2;2H.
What are the key properties of 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid?
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid has a molecular weight of 347.64 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid is sourced from PubChem (CID 90017559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).