2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile

C18H16BrNO — CID 62503285

IUPAC2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccc(CCC(=O)C(C#N)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H16BrNO/c1-13-5-7-14(8-6-13)9-10-18(21)17(12-20)15-3-2-4-16(19)11-15/h2-8,11,17H,9-10H2,1H3
InChIKeyUWCGBGIXGLFQAF-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.57
Rot. Bonds5

About 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile

2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile (PubChem CID 62503285) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
PubChem CID62503285
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccc(CCC(=O)C(C#N)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H16BrNO/c1-13-5-7-14(8-6-13)9-10-18(21)17(12-20)15-3-2-4-16(19)11-15/h2-8,11,17H,9-10H2,1H3
InChIKeyUWCGBGIXGLFQAF-UHFFFAOYSA-N
XLogP4.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503283
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503456
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one
CID 173221425
2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile
CID 103556764
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
CID 43334507
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile
CID 11808640
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
CID 62830847

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The IUPAC name of 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile (CID 62503285) is 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile is Cc1ccc(CCC(=O)C(C#N)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The InChIKey is UWCGBGIXGLFQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-13-5-7-14(8-6-13)9-10-18(21)17(12-20)15-3-2-4-16(19)11-15/h2-8,11,17H,9-10H2,1H3.
What are the key properties of 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile has a molecular weight of 342.24 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 62503285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).