5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile

C15H18ClNO2 — CID 65255690

IUPAC5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
SMILESCC(=O)c1cc(Cl)ccc1OCCCC(C)(C)C#N
InChIInChI=1S/C15H18ClNO2/c1-11(18)13-9-12(16)5-6-14(13)19-8-4-7-15(2,3)10-17/h5-6,9H,4,7-8H2,1-3H3
InChIKeyCFRPUBUNPXVISA-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.25
Rot. Bonds6

About 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile

5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile (PubChem CID 65255690) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
PubChem CID65255690
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
SMILESCC(=O)c1cc(Cl)ccc1OCCCC(C)(C)C#N
InChIInChI=1S/C15H18ClNO2/c1-11(18)13-9-12(16)5-6-14(13)19-8-4-7-15(2,3)10-17/h5-6,9H,4,7-8H2,1-3H3
InChIKeyCFRPUBUNPXVISA-UHFFFAOYSA-N
XLogP4.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303
5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255825
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
CID 82914643
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576
5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256565
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
CID 115650917
1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone
CID 62073727
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile (CID 65255690) is 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile is CC(=O)c1cc(Cl)ccc1OCCCC(C)(C)C#N.
What is the InChIKey of 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is CFRPUBUNPXVISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-11(18)13-9-12(16)5-6-14(13)19-8-4-7-15(2,3)10-17/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile?
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 279.77 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).