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

C11H12BrNO2 — CID 103376544

IUPAC2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1ccccc1Br
InChIInChI=1S/C11H12BrNO2/c12-10-5-2-1-4-9(10)11(8-13)15-7-3-6-14/h1-2,4-5,11,14H,3,6-7H2
InChIKeyOGRCFXCDYYMRLS-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.41
Rot. Bonds5

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

2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile (PubChem CID 103376544) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
PubChem CID103376544
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1ccccc1Br
InChIInChI=1S/C11H12BrNO2/c12-10-5-2-1-4-9(10)11(8-13)15-7-3-6-14/h1-2,4-5,11,14H,3,6-7H2
InChIKeyOGRCFXCDYYMRLS-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

(2R)-(4-Bromophenyl)(hydroxy)acetonitrile
CID 60145964
3-Hydroxy-2-methylene-3-(4-bromophenyl)propanenitrile
CID 11322351
(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile
CID 11858735
1-Bromo-2-(1-methoxyethyl)benzene
CID 85099890
2-((2-Bromophenyl)(hydroxy)methyl)acrylonitrile
CID 3786534
3-(4-Bromophenyl)-3-hydroxypropanenitrile
CID 10857133
1-(2-Bromophenyl)but-3-en-1-ol
CID 12548527
(E)-6-(2-bromophenyl)-6-methoxy-5-methylhex-3-en-1-ol
CID 16759081
1-Bromo-2-((1-methylethoxy)methyl)benzene
CID 61531826
2-(2-Bromophenyl)oxetane
CID 84123369
2-(4-Bromophenyl)-2-(3-iodopropoxy)acetonitrile
CID 165650716
3-Hydroxy-3-phenyl-2-bromopropionitrile
CID 15893114

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The IUPAC name of 2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile (CID 103376544) is 2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile.
What is the SMILES notation for 2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The canonical SMILES for 2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile is N#CC(OCCCO)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The InChIKey is OGRCFXCDYYMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-10-5-2-1-4-9(10)11(8-13)15-7-3-6-14/h1-2,4-5,11,14H,3,6-7H2.
What are the key properties of 2-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile?
2-(2-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-(2-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile is sourced from PubChem (CID 103376544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).