4-(2-chloro-4-methylphenoxy)butanenitrile

C11H12ClNO — CID 62669172

IUPAC4-(2-chloro-4-methylphenoxy)butanenitrile
SMILESCc1ccc(OCCCC#N)c(Cl)c1
InChIInChI=1S/C11H12ClNO/c1-9-4-5-11(10(12)8-9)14-7-3-2-6-13/h4-5,8H,2-3,7H2,1H3
InChIKeyZJUGJCOZIOULRI-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.33
Rot. Bonds4

About 4-(2-chloro-4-methylphenoxy)butanenitrile

4-(2-chloro-4-methylphenoxy)butanenitrile (PubChem CID 62669172) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenoxy)butanenitrile.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenoxy)butanenitrile
PubChem CID62669172
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name4-(2-chloro-4-methylphenoxy)butanenitrile
SMILESCc1ccc(OCCCC#N)c(Cl)c1
InChIInChI=1S/C11H12ClNO/c1-9-4-5-11(10(12)8-9)14-7-3-2-6-13/h4-5,8H,2-3,7H2,1H3
InChIKeyZJUGJCOZIOULRI-UHFFFAOYSA-N
XLogP3.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
CID 63512823
4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
CID 78936428
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
(2-chloro-4-methylphenyl) cyanate
CID 139562041
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
CID 82921364
6-(2-chloro-4-methylphenoxy)-N-ethylhexan-2-amine
CID 55104805
5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54966103

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenoxy)butanenitrile?
The IUPAC name of 4-(2-chloro-4-methylphenoxy)butanenitrile (CID 62669172) is 4-(2-chloro-4-methylphenoxy)butanenitrile.
What is the SMILES notation for 4-(2-chloro-4-methylphenoxy)butanenitrile?
The canonical SMILES for 4-(2-chloro-4-methylphenoxy)butanenitrile is Cc1ccc(OCCCC#N)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylphenoxy)butanenitrile?
The InChIKey is ZJUGJCOZIOULRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-9-4-5-11(10(12)8-9)14-7-3-2-6-13/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 4-(2-chloro-4-methylphenoxy)butanenitrile?
4-(2-chloro-4-methylphenoxy)butanenitrile has a molecular weight of 209.68 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenoxy)butanenitrile is sourced from PubChem (CID 62669172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).