4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile

C12H13BrN2O2 — CID 114902259

IUPAC4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCOCC1CO
InChIInChI=1S/C12H13BrN2O2/c13-10-2-1-9(6-14)12(5-10)15-3-4-17-8-11(15)7-16/h1-2,5,11,16H,3-4,7-8H2
InChIKeySGVQEIWNQJQWIS-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.52
Rot. Bonds2

About 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile

4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile (PubChem CID 114902259) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile
PubChem CID114902259
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCOCC1CO
InChIInChI=1S/C12H13BrN2O2/c13-10-2-1-9(6-14)12(5-10)15-3-4-17-8-11(15)7-16/h1-2,5,11,16H,3-4,7-8H2
InChIKeySGVQEIWNQJQWIS-UHFFFAOYSA-N
XLogP1.52
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile (CID 114902259) is 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile is N#Cc1ccc(Br)cc1N1CCOCC1CO.
What is the InChIKey of 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The InChIKey is SGVQEIWNQJQWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-10-2-1-9(6-14)12(5-10)15-3-4-17-8-11(15)7-16/h1-2,5,11,16H,3-4,7-8H2.
What are the key properties of 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile?
4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile has a molecular weight of 297.15 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 114902259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).