3-(2,4-dibromophenyl)propanenitrile

C9H7Br2N — CID 130849620

IUPAC3-(2,4-dibromophenyl)propanenitrile
SMILESN#CCCc1ccc(Br)cc1Br
InChIInChI=1S/C9H7Br2N/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6H,1-2H2
InChIKeyKPQOOTRLASCBFL-UHFFFAOYSA-N
MW288.97 g/mol
LogP3.67
Rot. Bonds2

About 3-(2,4-dibromophenyl)propanenitrile

3-(2,4-dibromophenyl)propanenitrile (PubChem CID 130849620) has the molecular formula C9H7Br2N and a molecular weight of 288.97 g/mol. Its IUPAC name is 3-(2,4-dibromophenyl)propanenitrile.

Molecular Properties

Compound Name3-(2,4-dibromophenyl)propanenitrile
PubChem CID130849620
Molecular FormulaC9H7Br2N
Molecular Weight288.97 g/mol
Exact Mass286.89
IUPAC Name3-(2,4-dibromophenyl)propanenitrile
SMILESN#CCCc1ccc(Br)cc1Br
InChIInChI=1S/C9H7Br2N/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6H,1-2H2
InChIKeyKPQOOTRLASCBFL-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-bromo-4-methylphenyl)propanenitrile
CID 82054480
2-(2,4-dibromophenyl)ethanamine
CID 73012416
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene
CID 87271431
3-(5-bromo-2-nitrophenyl)propanenitrile
CID 130898075
3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile
CID 134622219
3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile
CID 130850533
3-(2-bromo-5-fluorophenyl)propanenitrile
CID 53434281
3-[2-(4-bromophenyl)phenyl]propanenitrile
CID 22565261
3-(4-bromo-2,5-difluorophenyl)propanenitrile
CID 84802994
2,4-dibromo-1-[(2,4-dibromophenyl)methylperoxymethyl]benzene
CID 151763622
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromophenyl)propanenitrile?
The IUPAC name of 3-(2,4-dibromophenyl)propanenitrile (CID 130849620) is 3-(2,4-dibromophenyl)propanenitrile.
What is the SMILES notation for 3-(2,4-dibromophenyl)propanenitrile?
The canonical SMILES for 3-(2,4-dibromophenyl)propanenitrile is N#CCCc1ccc(Br)cc1Br.
What is the InChIKey of 3-(2,4-dibromophenyl)propanenitrile?
The InChIKey is KPQOOTRLASCBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6H,1-2H2.
What are the key properties of 3-(2,4-dibromophenyl)propanenitrile?
3-(2,4-dibromophenyl)propanenitrile has a molecular weight of 288.97 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromophenyl)propanenitrile is sourced from PubChem (CID 130849620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).