2-(2-bromophenyl)-2-methoxyacetonitrile

C9H8BrNO — CID 66070289

IUPAC2-(2-bromophenyl)-2-methoxyacetonitrile
SMILESCOC(C#N)c1ccccc1Br
InChIInChI=1S/C9H8BrNO/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9H,1H3
InChIKeyMGHRILBQDSZJKO-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.66
Rot. Bonds2

About 2-(2-bromophenyl)-2-methoxyacetonitrile

2-(2-bromophenyl)-2-methoxyacetonitrile (PubChem CID 66070289) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-methoxyacetonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-methoxyacetonitrile
PubChem CID66070289
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-(2-bromophenyl)-2-methoxyacetonitrile
SMILESCOC(C#N)c1ccccc1Br
InChIInChI=1S/C9H8BrNO/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9H,1H3
InChIKeyMGHRILBQDSZJKO-UHFFFAOYSA-N
XLogP2.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile
CID 97030932
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
2-(2-bromophenyl)-2-(propan-2-ylamino)acetonitrile
CID 43151503
(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261
2-methoxy-2-(4-phenylphenyl)acetonitrile
CID 66070699
2-(2,4-dimethylphenyl)-2-methoxyacetonitrile
CID 66070287
2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile
CID 116913837
2-(2-bromophenyl)-2-methoxy-N-methylethanamine
CID 62106932
1-(2-bromophenyl)-N-methoxyethanamine
CID 78971724
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]butanenitrile
CID 81383503
(2R)-2-(2-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile
CID 10545906
(2R)-2-(2-bromophenyl)decanenitrile
CID 125466877

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-methoxyacetonitrile?
The IUPAC name of 2-(2-bromophenyl)-2-methoxyacetonitrile (CID 66070289) is 2-(2-bromophenyl)-2-methoxyacetonitrile.
What is the SMILES notation for 2-(2-bromophenyl)-2-methoxyacetonitrile?
The canonical SMILES for 2-(2-bromophenyl)-2-methoxyacetonitrile is COC(C#N)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-methoxyacetonitrile?
The InChIKey is MGHRILBQDSZJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9H,1H3.
What are the key properties of 2-(2-bromophenyl)-2-methoxyacetonitrile?
2-(2-bromophenyl)-2-methoxyacetonitrile has a molecular weight of 226.07 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-methoxyacetonitrile is sourced from PubChem (CID 66070289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).