2-bromo-2-(4-ethoxyphenyl)acetonitrile

C10H10BrNO — CID 83086822

IUPAC2-bromo-2-(4-ethoxyphenyl)acetonitrile
SMILESCCOc1ccc(C(Br)C#N)cc1
InChIInChI=1S/C10H10BrNO/c1-2-13-9-5-3-8(4-6-9)10(11)7-12/h3-6,10H,2H2,1H3
InChIKeyLNCBNBKPSOURAY-UHFFFAOYSA-N
MW240.10 g/mol
LogP3.04
Rot. Bonds3

About 2-bromo-2-(4-ethoxyphenyl)acetonitrile

2-bromo-2-(4-ethoxyphenyl)acetonitrile (PubChem CID 83086822) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-bromo-2-(4-ethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(4-ethoxyphenyl)acetonitrile
PubChem CID83086822
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name2-bromo-2-(4-ethoxyphenyl)acetonitrile
SMILESCCOc1ccc(C(Br)C#N)cc1
InChIInChI=1S/C10H10BrNO/c1-2-13-9-5-3-8(4-6-9)10(11)7-12/h3-6,10H,2H2,1H3
InChIKeyLNCBNBKPSOURAY-UHFFFAOYSA-N
XLogP3.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-2-(4-ethoxyphenyl)acetonitrile
CID 66072555
2-(4-ethoxyphenyl)-3-methylpentanenitrile
CID 79445729
2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
1-(1-bromo-2-methylbutyl)-4-ethoxybenzene
CID 63436936
2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
CID 82140783
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
CID 82019956
2-bromo-2-phenylacetonitrile;ethanol
CID 174663547
1-ethoxy-4-[1-(4-ethoxyphenyl)prop-2-ynyl]benzene
CID 130239212
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
4-amino-4-(4-ethoxyphenyl)butanenitrile
CID 116939991

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-ethoxyphenyl)acetonitrile?
The IUPAC name of 2-bromo-2-(4-ethoxyphenyl)acetonitrile (CID 83086822) is 2-bromo-2-(4-ethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-bromo-2-(4-ethoxyphenyl)acetonitrile?
The canonical SMILES for 2-bromo-2-(4-ethoxyphenyl)acetonitrile is CCOc1ccc(C(Br)C#N)cc1.
What is the InChIKey of 2-bromo-2-(4-ethoxyphenyl)acetonitrile?
The InChIKey is LNCBNBKPSOURAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-2-13-9-5-3-8(4-6-9)10(11)7-12/h3-6,10H,2H2,1H3.
What are the key properties of 2-bromo-2-(4-ethoxyphenyl)acetonitrile?
2-bromo-2-(4-ethoxyphenyl)acetonitrile has a molecular weight of 240.10 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-ethoxyphenyl)acetonitrile is sourced from PubChem (CID 83086822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).