4-(3-bromo-2-hydroxypropoxy)benzonitrile

C10H10BrNO2 — CID 100978622

IUPAC4-(3-bromo-2-hydroxypropoxy)benzonitrile
SMILESN#Cc1ccc(OCC(O)CBr)cc1
InChIInChI=1S/C10H10BrNO2/c11-5-9(13)7-14-10-3-1-8(6-12)2-4-10/h1-4,9,13H,5,7H2
InChIKeyMBEUEFLDDXCWRA-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.69
Rot. Bonds4

About 4-(3-bromo-2-hydroxypropoxy)benzonitrile

4-(3-bromo-2-hydroxypropoxy)benzonitrile (PubChem CID 100978622) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 4-(3-bromo-2-hydroxypropoxy)benzonitrile.

Molecular Properties

Compound Name4-(3-bromo-2-hydroxypropoxy)benzonitrile
PubChem CID100978622
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name4-(3-bromo-2-hydroxypropoxy)benzonitrile
SMILESN#Cc1ccc(OCC(O)CBr)cc1
InChIInChI=1S/C10H10BrNO2/c11-5-9(13)7-14-10-3-1-8(6-12)2-4-10/h1-4,9,13H,5,7H2
InChIKeyMBEUEFLDDXCWRA-UHFFFAOYSA-N
XLogP1.69
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
CID 65012167
4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile
CID 71356146
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile
CID 112806046
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990717
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-hydroxypropoxy)benzonitrile?
The IUPAC name of 4-(3-bromo-2-hydroxypropoxy)benzonitrile (CID 100978622) is 4-(3-bromo-2-hydroxypropoxy)benzonitrile.
What is the SMILES notation for 4-(3-bromo-2-hydroxypropoxy)benzonitrile?
The canonical SMILES for 4-(3-bromo-2-hydroxypropoxy)benzonitrile is N#Cc1ccc(OCC(O)CBr)cc1.
What is the InChIKey of 4-(3-bromo-2-hydroxypropoxy)benzonitrile?
The InChIKey is MBEUEFLDDXCWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-5-9(13)7-14-10-3-1-8(6-12)2-4-10/h1-4,9,13H,5,7H2.
What are the key properties of 4-(3-bromo-2-hydroxypropoxy)benzonitrile?
4-(3-bromo-2-hydroxypropoxy)benzonitrile has a molecular weight of 256.10 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-hydroxypropoxy)benzonitrile is sourced from PubChem (CID 100978622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).