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

C11H11BrClNO2 — CID 103376678

IUPAC2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H11BrClNO2/c12-8-2-3-9(10(13)6-8)11(7-14)16-5-1-4-15/h2-3,6,11,15H,1,4-5H2
InChIKeyFVPWOTHRUCNNON-UHFFFAOYSA-N
MW304.57 g/mol
LogP3.07
Rot. Bonds5

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

2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile (PubChem CID 103376678) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
PubChem CID103376678
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H11BrClNO2/c12-8-2-3-9(10(13)6-8)11(7-14)16-5-1-4-15/h2-3,6,11,15H,1,4-5H2
InChIKeyFVPWOTHRUCNNON-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-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376466
2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376670
2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376654
2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376524
2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile
CID 103376500
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol
CID 106841390
2-amino-2-(4-bromo-2-chlorophenyl)ethanol;hydrochloride
CID 155888152
2-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375920
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
CID 82773340
1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170820951

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile (CID 103376678) is 2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile is N#CC(OCCCO)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile?
The InChIKey is FVPWOTHRUCNNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2/c12-8-2-3-9(10(13)6-8)11(7-14)16-5-1-4-15/h2-3,6,11,15H,1,4-5H2.
What are the key properties of 2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile?
2-(4-bromo-2-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-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile is sourced from PubChem (CID 103376678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).