3-bromo-5-(2-methylpropoxy)benzonitrile

C11H12BrNO — CID 102817718

IUPAC3-bromo-5-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H12BrNO/c1-8(2)7-14-11-4-9(6-13)3-10(12)5-11/h3-5,8H,7H2,1-2H3
InChIKeyGTYOYRHBOKXWCB-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.36
Rot. Bonds3

About 3-bromo-5-(2-methylpropoxy)benzonitrile

3-bromo-5-(2-methylpropoxy)benzonitrile (PubChem CID 102817718) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-bromo-5-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-methylpropoxy)benzonitrile
PubChem CID102817718
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-bromo-5-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H12BrNO/c1-8(2)7-14-11-4-9(6-13)3-10(12)5-11/h3-5,8H,7H2,1-2H3
InChIKeyGTYOYRHBOKXWCB-UHFFFAOYSA-N
XLogP3.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
1-bromo-3-(2-methylpropoxy)-5-(trifluoromethyl)benzene
CID 169336642
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
3-bromo-5-[(2-bromophenyl)methoxy]benzonitrile
CID 102818236
3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile
CID 68711052
3-bromo-5-(2-cyclobutylethoxy)benzonitrile
CID 106201558
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
CID 100585803
3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
CID 131081660
3-bromo-5-(2-ethylphenoxy)benzonitrile
CID 102817958
3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 102818046

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylpropoxy)benzonitrile?
The IUPAC name of 3-bromo-5-(2-methylpropoxy)benzonitrile (CID 102817718) is 3-bromo-5-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-methylpropoxy)benzonitrile is CC(C)COc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(2-methylpropoxy)benzonitrile?
The InChIKey is GTYOYRHBOKXWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-8(2)7-14-11-4-9(6-13)3-10(12)5-11/h3-5,8H,7H2,1-2H3.
What are the key properties of 3-bromo-5-(2-methylpropoxy)benzonitrile?
3-bromo-5-(2-methylpropoxy)benzonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 102817718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).