2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile

C11H11BrClNO2 — CID 103376670

IUPAC2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1ccc(Cl)cc1Br
InChIInChI=1S/C11H11BrClNO2/c12-10-6-8(13)2-3-9(10)11(7-14)16-5-1-4-15/h2-3,6,11,15H,1,4-5H2
InChIKeyGIZTWQFLSRJXDC-UHFFFAOYSA-N
MW304.57 g/mol
LogP3.07
Rot. Bonds5

About 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile

2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile (PubChem CID 103376670) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
PubChem CID103376670
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1ccc(Cl)cc1Br
InChIInChI=1S/C11H11BrClNO2/c12-10-6-8(13)2-3-9(10)11(7-14)16-5-1-4-15/h2-3,6,11,15H,1,4-5H2
InChIKeyGIZTWQFLSRJXDC-UHFFFAOYSA-N
XLogP3.07
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 53.07
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-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376678
2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376466
2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376654
2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile
CID 103376500
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
2-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375920
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile
CID 86716235
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 103692971
(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
(1S)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678
(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
CID 171223329

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The IUPAC name of 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile (CID 103376670) is 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile.
What is the SMILES notation for 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The canonical SMILES for 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile is N#CC(OCCCO)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The InChIKey is GIZTWQFLSRJXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2/c12-10-6-8(13)2-3-9(10)11(7-14)16-5-1-4-15/h2-3,6,11,15H,1,4-5H2.
What are the key properties of 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile?
2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile has a molecular weight of 304.57 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile is sourced from PubChem (CID 103376670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).