2-(4-bromophenyl)butanenitrile;ethane

C12H16BrN — CID 91449921

IUPAC2-(4-bromophenyl)butanenitrile;ethane
SMILESCC.CCC(C#N)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrN.C2H6/c1-2-8(7-12)9-3-5-10(11)6-4-9;1-2/h3-6,8H,2H2,1H3;1-2H3
InChIKeyJFGKZSPGBNZMIC-UHFFFAOYSA-N
MW254.17 g/mol
LogP4.49
Rot. Bonds2

About 2-(4-bromophenyl)butanenitrile;ethane

2-(4-bromophenyl)butanenitrile;ethane (PubChem CID 91449921) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)butanenitrile;ethane.

Molecular Properties

Compound Name2-(4-bromophenyl)butanenitrile;ethane
PubChem CID91449921
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name2-(4-bromophenyl)butanenitrile;ethane
SMILESCC.CCC(C#N)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrN.C2H6/c1-2-8(7-12)9-3-5-10(11)6-4-9;1-2/h3-6,8H,2H2,1H3;1-2H3
InChIKeyJFGKZSPGBNZMIC-UHFFFAOYSA-N
XLogP4.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2-phenylbutanenitrile
CID 91343198
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2-(4-ethenylphenyl)butanenitrile
CID 19430002
2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
CID 82140783
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
CID 81360191
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
CID 63216422
2-(1H-pyrrol-3-yl)butanenitrile
CID 116834273
2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891477
3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
CID 63215778

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)butanenitrile;ethane?
The IUPAC name of 2-(4-bromophenyl)butanenitrile;ethane (CID 91449921) is 2-(4-bromophenyl)butanenitrile;ethane.
What is the SMILES notation for 2-(4-bromophenyl)butanenitrile;ethane?
The canonical SMILES for 2-(4-bromophenyl)butanenitrile;ethane is CC.CCC(C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)butanenitrile;ethane?
The InChIKey is JFGKZSPGBNZMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN.C2H6/c1-2-8(7-12)9-3-5-10(11)6-4-9;1-2/h3-6,8H,2H2,1H3;1-2H3.
What are the key properties of 2-(4-bromophenyl)butanenitrile;ethane?
2-(4-bromophenyl)butanenitrile;ethane has a molecular weight of 254.17 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)butanenitrile;ethane is sourced from PubChem (CID 91449921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).