2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile

C14H16BrNO — CID 55118131

IUPAC2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile
SMILESCCC(C)(C)C(=O)C(C#N)c1ccccc1Br
InChIInChI=1S/C14H16BrNO/c1-4-14(2,3)13(17)11(9-16)10-7-5-6-8-12(10)15/h5-8,11H,4H2,1-3H3
InChIKeyVMORPHCSFCTPPE-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.06
Rot. Bonds4

About 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile

2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile (PubChem CID 55118131) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile
PubChem CID55118131
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile
SMILESCCC(C)(C)C(=O)C(C#N)c1ccccc1Br
InChIInChI=1S/C14H16BrNO/c1-4-14(2,3)13(17)11(9-16)10-7-5-6-8-12(10)15/h5-8,11H,4H2,1-3H3
InChIKeyVMORPHCSFCTPPE-UHFFFAOYSA-N
XLogP4.06
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
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2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
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2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
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2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 62828421
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049
2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
CID 55118130
3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile
CID 62706757
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
2-cyano-2-(2-ethylphenyl)acetic acid
CID 66922918

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile?
The IUPAC name of 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile (CID 55118131) is 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile is CCC(C)(C)C(=O)C(C#N)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile?
The InChIKey is VMORPHCSFCTPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-4-14(2,3)13(17)11(9-16)10-7-5-6-8-12(10)15/h5-8,11H,4H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile?
2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile has a molecular weight of 294.19 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 55118131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).