4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile

C10H8BrNO — CID 163853315

IUPAC4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile
SMILESN#Cc1ccc(Br)cc1C/C=C/O
InChIInChI=1S/C10H8BrNO/c11-10-4-3-9(7-12)8(6-10)2-1-5-13/h1,3-6,13H,2H2/b5-1+
InChIKeyOWEVPIRMCISHIA-ORCRQEGFSA-N
MW238.08 g/mol
LogP2.93
Rot. Bonds2

About 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile

4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile (PubChem CID 163853315) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile
PubChem CID163853315
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile
SMILESN#Cc1ccc(Br)cc1C/C=C/O
InChIInChI=1S/C10H8BrNO/c11-10-4-3-9(7-12)8(6-10)2-1-5-13/h1,3-6,13H,2H2/b5-1+
InChIKeyOWEVPIRMCISHIA-ORCRQEGFSA-N
XLogP2.93
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;4-bromo-2-hydroxybenzonitrile
CID 135147435
4-bromo-2-sulfanylbenzonitrile
CID 70106484
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
copper;2,4-dibromobenzonitrile;dicyanide
CID 162195305
4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile
CID 107900474
6-bromonaphthalene-2,3-dicarbonitrile
CID 784710
4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile
CID 107797842
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile?
The IUPAC name of 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile (CID 163853315) is 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile?
The canonical SMILES for 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile is N#Cc1ccc(Br)cc1C/C=C/O.
What is the InChIKey of 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile?
The InChIKey is OWEVPIRMCISHIA-ORCRQEGFSA-N. The full InChI is InChI=1S/C10H8BrNO/c11-10-4-3-9(7-12)8(6-10)2-1-5-13/h1,3-6,13H,2H2/b5-1+.
What are the key properties of 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile?
4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-3-hydroxyprop-2-enyl]benzonitrile is sourced from PubChem (CID 163853315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).