2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile

C11H12BrNO2 — CID 103376070

IUPAC2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
SMILESCc1ccc(C(C#N)OCCO)cc1Br
InChIInChI=1S/C11H12BrNO2/c1-8-2-3-9(6-10(8)12)11(7-13)15-5-4-14/h2-3,6,11,14H,4-5H2,1H3
InChIKeyIRLMSARFNYYSOX-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.33
Rot. Bonds4

About 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile

2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile (PubChem CID 103376070) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
PubChem CID103376070
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
SMILESCc1ccc(C(C#N)OCCO)cc1Br
InChIInChI=1S/C11H12BrNO2/c1-8-2-3-9(6-10(8)12)11(7-13)15-5-4-14/h2-3,6,11,14H,4-5H2,1H3
InChIKeyIRLMSARFNYYSOX-UHFFFAOYSA-N
XLogP2.33
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375920
2-(2-hydroxyethoxy)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 103376060
2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetic acid
CID 103377667
2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375794
2-[3-(difluoromethyl)phenyl]-2-(2-hydroxyethoxy)acetonitrile
CID 103375914
2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376654
1-(3-bromo-4-methylphenyl)-2-methoxyethanol
CID 115819132
(2R)-2-amino-2-(3-bromo-4-methylphenyl)ethanol
CID 66515083
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751
ethyl 2-amino-2-(3-bromo-4-methylphenyl)acetate
CID 105401879
2-(3,4-dimethylphenyl)-2-methoxyacetonitrile
CID 66070290
(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile
CID 125180944

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile (CID 103376070) is 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile is Cc1ccc(C(C#N)OCCO)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile?
The InChIKey is IRLMSARFNYYSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-8-2-3-9(6-10(8)12)11(7-13)15-5-4-14/h2-3,6,11,14H,4-5H2,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile?
2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile has a molecular weight of 270.13 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile is sourced from PubChem (CID 103376070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).