2-(4-bromo-3,5-dimethylphenoxy)acetonitrile

C10H10BrNO — CID 22688454

IUPAC2-(4-bromo-3,5-dimethylphenoxy)acetonitrile
SMILESCc1cc(OCC#N)cc(C)c1Br
InChIInChI=1S/C10H10BrNO/c1-7-5-9(13-4-3-12)6-8(2)10(7)11/h5-6H,4H2,1-2H3
InChIKeyODEGONCELYZGPA-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.97
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile

2-(4-bromo-3,5-dimethylphenoxy)acetonitrile (PubChem CID 22688454) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)acetonitrile
PubChem CID22688454
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)acetonitrile
SMILESCc1cc(OCC#N)cc(C)c1Br
InChIInChI=1S/C10H10BrNO/c1-7-5-9(13-4-3-12)6-8(2)10(7)11/h5-6H,4H2,1-2H3
InChIKeyODEGONCELYZGPA-UHFFFAOYSA-N
XLogP2.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
CID 107723041
5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
CID 107727257
2-(3,5-diaminophenoxy)acetonitrile
CID 68837846
(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol
CID 129387597
2-bromo-5-[(2R)-3-methoxy-2-methylpropoxy]-1,3-dimethylbenzene
CID 90065369
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 107571945
1-(4-bromo-3,5-dimethylphenoxy)-2-methylpropan-2-amine
CID 164607090
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
2-bromo-1,3-dimethyl-5-(3,3,3-trifluoropropoxy)benzene
CID 107723472
2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
CID 160578621
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile (CID 22688454) is 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile is Cc1cc(OCC#N)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile?
The InChIKey is ODEGONCELYZGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-7-5-9(13-4-3-12)6-8(2)10(7)11/h5-6H,4H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile?
2-(4-bromo-3,5-dimethylphenoxy)acetonitrile has a molecular weight of 240.10 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)acetonitrile is sourced from PubChem (CID 22688454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).