4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile

C14H15ClN2O — CID 80708576

IUPAC4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
SMILESCC(C)(C#N)CCCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H15ClN2O/c1-14(2,10-17)6-3-7-18-13-8-12(15)5-4-11(13)9-16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJGYRMIVSUNOQRE-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.92
Rot. Bonds5

About 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile

4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile (PubChem CID 80708576) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
PubChem CID80708576
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
SMILESCC(C)(C#N)CCCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H15ClN2O/c1-14(2,10-17)6-3-7-18-13-8-12(15)5-4-11(13)9-16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJGYRMIVSUNOQRE-UHFFFAOYSA-N
XLogP3.92
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.92
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

4-chloro-2-pentoxybenzonitrile
CID 63094612
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
CID 80708974
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
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-ethoxybenzonitrile
CID 22721189
5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256565
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
4-chloro-2-(methylsulfanylmethoxy)benzonitrile
CID 130678052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile (CID 80708576) is 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile is CC(C)(C#N)CCCOc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile?
The InChIKey is JGYRMIVSUNOQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-14(2,10-17)6-3-7-18-13-8-12(15)5-4-11(13)9-16/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile?
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile has a molecular weight of 262.74 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile is sourced from PubChem (CID 80708576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).