2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile

C17H14Br2N2 — CID 159482863

IUPAC2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile
SMILESCC(C#N)c1ccc(Br)cc1.N#CCc1ccc(Br)cc1
InChIInChI=1S/C9H8BrN.C8H6BrN/c1-7(6-11)8-2-4-9(10)5-3-8;9-8-3-1-7(2-4-8)5-6-10/h2-5,7H,1H3;1-4H,5H2
InChIKeyLXFIZXSWLVSEKD-UHFFFAOYSA-N
MW406.12 g/mol
LogP5.59
Rot. Bonds2

About 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile

2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile (PubChem CID 159482863) has the molecular formula C17H14Br2N2 and a molecular weight of 406.12 g/mol. Its IUPAC name is 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile
PubChem CID159482863
Molecular FormulaC17H14Br2N2
Molecular Weight406.12 g/mol
Exact Mass403.95
IUPAC Name2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile
SMILESCC(C#N)c1ccc(Br)cc1.N#CCc1ccc(Br)cc1
InChIInChI=1S/C9H8BrN.C8H6BrN/c1-7(6-11)8-2-4-9(10)5-3-8;9-8-3-1-7(2-4-8)5-6-10/h2-5,7H,1H3;1-4H,5H2
InChIKeyLXFIZXSWLVSEKD-UHFFFAOYSA-N
XLogP5.59
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.12
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[1-(4-bromophenyl)ethylamino]phenyl]acetonitrile
CID 43722207
2-[4-(4-propan-2-ylphenyl)phenyl]acetonitrile
CID 82083442
2-[4-(1-phenylethyl)phenyl]acetonitrile
CID 22408223
2-(4-prop-2-enylphenyl)propanenitrile
CID 70598222
2-[4-(diethoxymethyl)phenyl]acetonitrile
CID 170886209
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile
CID 160546539
2-(4-hydroxyphenyl)acetonitrile
CID 26548
1-bromo-4-[1-(4-bromophenyl)propan-2-yl]benzene
CID 11221951
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
2-[4-(2-phenylethynyl)phenyl]propanenitrile
CID 138979818

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile?
The IUPAC name of 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile (CID 159482863) is 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile?
The canonical SMILES for 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile is CC(C#N)c1ccc(Br)cc1.N#CCc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile?
The InChIKey is LXFIZXSWLVSEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN.C8H6BrN/c1-7(6-11)8-2-4-9(10)5-3-8;9-8-3-1-7(2-4-8)5-6-10/h2-5,7H,1H3;1-4H,5H2.
What are the key properties of 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile?
2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile has a molecular weight of 406.12 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile is sourced from PubChem (CID 159482863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).