4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile

C13H15BrN2O2 — CID 82971166

IUPAC4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile
SMILESCC(O)c1ccc(Br)cc1N1CCOC(C#N)C1
InChIInChI=1S/C13H15BrN2O2/c1-9(17)12-3-2-10(14)6-13(12)16-4-5-18-11(7-15)8-16/h2-3,6,9,11,17H,4-5,8H2,1H3
InChIKeyGXCDSCNNVAXVDL-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.23
Rot. Bonds2

About 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile

4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile (PubChem CID 82971166) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile
PubChem CID82971166
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile
SMILESCC(O)c1ccc(Br)cc1N1CCOC(C#N)C1
InChIInChI=1S/C13H15BrN2O2/c1-9(17)12-3-2-10(14)6-13(12)16-4-5-18-11(7-15)8-16/h2-3,6,9,11,17H,4-5,8H2,1H3
InChIKeyGXCDSCNNVAXVDL-UHFFFAOYSA-N
XLogP2.23
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile
CID 82968607
4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile
CID 82968886
1-[4-bromo-2-(3-phenylpyrrolidin-1-yl)phenyl]ethanol
CID 82957088
1-(4-bromo-2-piperidin-1-ylphenyl)ethanol
CID 82969107
4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 79674902
4-(5-chloro-2-methylphenyl)morpholine-2-carbonitrile
CID 117009748
4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile
CID 107084476
1-[4-bromo-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol
CID 82970938
4-[2-[1-(ethylamino)ethyl]phenyl]morpholine-2-carbonitrile
CID 79674361
1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethanol
CID 82969968
4-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]morpholine-2-carbonitrile
CID 79674360
4-(2-aminophenyl)morpholine-2-carbonitrile
CID 79674348

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile (CID 82971166) is 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile is CC(O)c1ccc(Br)cc1N1CCOC(C#N)C1.
What is the InChIKey of 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile?
The InChIKey is GXCDSCNNVAXVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9(17)12-3-2-10(14)6-13(12)16-4-5-18-11(7-15)8-16/h2-3,6,9,11,17H,4-5,8H2,1H3.
What are the key properties of 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile?
4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile has a molecular weight of 311.18 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile is sourced from PubChem (CID 82971166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).