5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile

C10H7BrClNO — CID 80602742

IUPAC5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile
SMILESC=C(Cl)COc1ccc(Br)cc1C#N
InChIInChI=1S/C10H7BrClNO/c1-7(12)6-14-10-3-2-9(11)4-8(10)5-13/h2-4H,1,6H2
InChIKeySPQXHJUZUJRFBH-UHFFFAOYSA-N
MW272.53 g/mol
LogP3.45
Rot. Bonds3

About 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile

5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile (PubChem CID 80602742) has the molecular formula C10H7BrClNO and a molecular weight of 272.53 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile
PubChem CID80602742
Molecular FormulaC10H7BrClNO
Molecular Weight272.53 g/mol
Exact Mass270.94
IUPAC Name5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile
SMILESC=C(Cl)COc1ccc(Br)cc1C#N
InChIInChI=1S/C10H7BrClNO/c1-7(12)6-14-10-3-2-9(11)4-8(10)5-13/h2-4H,1,6H2
InChIKeySPQXHJUZUJRFBH-UHFFFAOYSA-N
XLogP3.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[5-bromo-2-(2-chloroprop-2-enoxy)phenyl]methanol
CID 28981464
(1R)-1-[5-bromo-2-(2-chloroprop-2-enoxy)phenyl]ethanamine
CID 63367642
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
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2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
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5-bromo-2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 115776936
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
2-(4-bromo-2-cyanophenoxy)-N-(4-fluorophenyl)acetamide
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2-(4-bromo-2-cyanophenoxy)-N-butylacetamide
CID 80602356

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile (CID 80602742) is 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile is C=C(Cl)COc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile?
The InChIKey is SPQXHJUZUJRFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO/c1-7(12)6-14-10-3-2-9(11)4-8(10)5-13/h2-4H,1,6H2.
What are the key properties of 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile?
5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile has a molecular weight of 272.53 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile is sourced from PubChem (CID 80602742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).