3-bromo-4-(2-methylprop-2-enoxy)benzonitrile

C11H10BrNO — CID 117383055

IUPAC3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
SMILESC=C(C)COc1ccc(C#N)cc1Br
InChIInChI=1S/C11H10BrNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5H,1,7H2,2H3
InChIKeyVMUFIGRWDXRLGB-UHFFFAOYSA-N
MW252.11 g/mol
LogP3.28
Rot. Bonds3

About 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile

3-bromo-4-(2-methylprop-2-enoxy)benzonitrile (PubChem CID 117383055) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
PubChem CID117383055
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
SMILESC=C(C)COc1ccc(C#N)cc1Br
InChIInChI=1S/C11H10BrNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5H,1,7H2,2H3
InChIKeyVMUFIGRWDXRLGB-UHFFFAOYSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 84712348
4-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339
3-bromo-4-octoxybenzonitrile
CID 82797429
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile
CID 60561510
3-(2-bromo-4-cyanophenoxy)propanoic acid
CID 175668379
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 117457198
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile (CID 117383055) is 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile is C=C(C)COc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile?
The InChIKey is VMUFIGRWDXRLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5H,1,7H2,2H3.
What are the key properties of 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile?
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile has a molecular weight of 252.11 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylprop-2-enoxy)benzonitrile is sourced from PubChem (CID 117383055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).