2-(4-tert-butylphenyl)-3-oxopropanenitrile

C13H15NO — CID 13133051

IUPAC2-(4-tert-butylphenyl)-3-oxopropanenitrile
SMILESCC(C)(C)c1ccc(C(C#N)C=O)cc1
InChIInChI=1S/C13H15NO/c1-13(2,3)12-6-4-10(5-7-12)11(8-14)9-15/h4-7,9,11H,1-3H3
InChIKeyVFPTUKIWDYLPCR-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.79
Rot. Bonds2

About 2-(4-tert-butylphenyl)-3-oxopropanenitrile

2-(4-tert-butylphenyl)-3-oxopropanenitrile (PubChem CID 13133051) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-oxopropanenitrile
PubChem CID13133051
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-(4-tert-butylphenyl)-3-oxopropanenitrile
SMILESCC(C)(C)c1ccc(C(C#N)C=O)cc1
InChIInChI=1S/C13H15NO/c1-13(2,3)12-6-4-10(5-7-12)11(8-14)9-15/h4-7,9,11H,1-3H3
InChIKeyVFPTUKIWDYLPCR-UHFFFAOYSA-N
XLogP2.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
2,2-bis(4-tert-butylphenyl)acetaldehyde
CID 19958795
(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 94256868
2-(4-tert-butylphenyl)-2-phenylacetonitrile
CID 11414012
2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile
CID 103376100
N-[1-(4-tert-butylphenyl)ethyl]formamide
CID 64990834
2-(4-tert-butylphenyl)hexanenitrile
CID 164597888
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
CID 58671895
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
2-hydroxy-2-[4-[2-[4-(1-hydroxy-2-oxoethyl)phenyl]propan-2-yl]phenyl]acetaldehyde
CID 87666627
S-(4-tert-butylphenyl) methanethioate
CID 117033674

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-3-oxopropanenitrile (CID 13133051) is 2-(4-tert-butylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-oxopropanenitrile is CC(C)(C)c1ccc(C(C#N)C=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-oxopropanenitrile?
The InChIKey is VFPTUKIWDYLPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,3)12-6-4-10(5-7-12)11(8-14)9-15/h4-7,9,11H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-oxopropanenitrile?
2-(4-tert-butylphenyl)-3-oxopropanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 13133051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).