2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile

C11H12BrNO2 — CID 103376654

IUPAC2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO2/c12-10-4-1-3-9(7-10)11(8-13)15-6-2-5-14/h1,3-4,7,11,14H,2,5-6H2
InChIKeyXQVGNBDALDOJEJ-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.41
Rot. Bonds5

About 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile

2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile (PubChem CID 103376654) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
PubChem CID103376654
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO2/c12-10-4-1-3-9(7-10)11(8-13)15-6-2-5-14/h1,3-4,7,11,14H,2,5-6H2
InChIKeyXQVGNBDALDOJEJ-UHFFFAOYSA-N
XLogP2.41
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376466
2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376678
2-[3-(difluoromethyl)phenyl]-2-(2-hydroxyethoxy)acetonitrile
CID 103375914
2-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375920
2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile
CID 86716235
2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375794
(3-bromophenyl)-ethoxymethanol
CID 142187361
2-[1-(3-chlorophenyl)prop-2-ynoxy]ethanol
CID 174923221
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 52983623
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
amino-(3-bromophenyl)methanethiol
CID 116939544
1-(3-bromophenyl)-2-[2-(2-hydroxyethoxy)ethylamino]ethanol
CID 60733991

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The IUPAC name of 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile (CID 103376654) is 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The canonical SMILES for 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile is N#CC(OCCCO)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The InChIKey is XQVGNBDALDOJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-10-4-1-3-9(7-10)11(8-13)15-6-2-5-14/h1,3-4,7,11,14H,2,5-6H2.
What are the key properties of 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile?
2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile has a molecular weight of 270.13 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile is sourced from PubChem (CID 103376654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).