2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile

C19H15BrN2O — CID 7728242

IUPAC2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
SMILESCc1ccc(C(=O)C[C@H](c2ccccc2)C(Br)(C#N)C#N)cc1
InChIInChI=1S/C19H15BrN2O/c1-14-7-9-16(10-8-14)18(23)11-17(19(20,12-21)13-22)15-5-3-2-4-6-15/h2-10,17H,11H2,1H3/t17-/m1/s1
InChIKeyGPCDUWKNEAQUPT-QGZVFWFLSA-N
MW367.25 g/mol
LogP4.53
Rot. Bonds5

About 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile

2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile (PubChem CID 7728242) has the molecular formula C19H15BrN2O and a molecular weight of 367.25 g/mol. Its IUPAC name is 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile.

Molecular Properties

Compound Name2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
PubChem CID7728242
Molecular FormulaC19H15BrN2O
Molecular Weight367.25 g/mol
Exact Mass366.04
IUPAC Name2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
SMILESCc1ccc(C(=O)C[C@H](c2ccccc2)C(Br)(C#N)C#N)cc1
InChIInChI=1S/C19H15BrN2O/c1-14-7-9-16(10-8-14)18(23)11-17(19(20,12-21)13-22)15-5-3-2-4-6-15/h2-10,17H,11H2,1H3/t17-/m1/s1
InChIKeyGPCDUWKNEAQUPT-QGZVFWFLSA-N
XLogP4.53
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
CID 102400621
4,4-bis(methylselanyl)-1,3-diphenylpentan-1-one
CID 13053440
3-(methoxyamino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 13442249
4-hydroxy-1,3,4,4-tetraphenylbutan-1-one
CID 91703942
[2-(4-methylphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 23821920
4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
CID 2775711
2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile
CID 46868173
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 17384404

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile?
The IUPAC name of 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile (CID 7728242) is 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile.
What is the SMILES notation for 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile?
The canonical SMILES for 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile is Cc1ccc(C(=O)C[C@H](c2ccccc2)C(Br)(C#N)C#N)cc1.
What is the InChIKey of 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile?
The InChIKey is GPCDUWKNEAQUPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H15BrN2O/c1-14-7-9-16(10-8-14)18(23)11-17(19(20,12-21)13-22)15-5-3-2-4-6-15/h2-10,17H,11H2,1H3/t17-/m1/s1.
What are the key properties of 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile?
2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile has a molecular weight of 367.25 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile is sourced from PubChem (CID 7728242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).