2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate

C36H45Cl3N4O6S — CID 160676739

IUPAC2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate
SMILESCCC(C#N)OS(C)(=O)=O.CCC(C#N)Oc1cccc(C)c1Cl.CCC(Oc1cccc(C)c1Cl)C1=NCCN1.Cc1cccc(O)c1Cl
InChIInChI=1S/C13H17ClN2O.C11H12ClNO.C7H7ClO.C5H9NO3S/c1-3-10(13-15-7-8-16-13)17-11-6-4-5-9(2)12(11)14;1-3-9(7-13)14-10-6-4-5-8(2)11(10)12;1-5-3-2-4-6(9)7(5)8;1-3-5(4-6)9-10(2,7)8/h4-6,10H,3,7-8H2,1-2H3,(H,15,16);4-6,9H,3H2,1-2H3;2-4,9H,1H3;5H,3H2,1-2H3
InChIKeyRNPZHVULLJYZOK-UHFFFAOYSA-N
MW768.20 g/mol
LogP8.76
Rot. Bonds10

About 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate

2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate (PubChem CID 160676739) has the molecular formula C36H45Cl3N4O6S and a molecular weight of 768.20 g/mol. Its IUPAC name is 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate.

Molecular Properties

Compound Name2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate
PubChem CID160676739
Molecular FormulaC36H45Cl3N4O6S
Molecular Weight768.20 g/mol
Exact Mass766.21
IUPAC Name2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate
SMILESCCC(C#N)OS(C)(=O)=O.CCC(C#N)Oc1cccc(C)c1Cl.CCC(Oc1cccc(C)c1Cl)C1=NCCN1.Cc1cccc(O)c1Cl
InChIInChI=1S/C13H17ClN2O.C11H12ClNO.C7H7ClO.C5H9NO3S/c1-3-10(13-15-7-8-16-13)17-11-6-4-5-9(2)12(11)14;1-3-9(7-13)14-10-6-4-5-8(2)11(10)12;1-5-3-2-4-6(9)7(5)8;1-3-5(4-6)9-10(2,7)8/h4-6,10H,3,7-8H2,1-2H3,(H,15,16);4-6,9H,3H2,1-2H3;2-4,9H,1H3;5H,3H2,1-2H3
InChIKeyRNPZHVULLJYZOK-UHFFFAOYSA-N
XLogP8.76
TPSA154.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.20
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate?
The IUPAC name of 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate (CID 160676739) is 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate.
What is the SMILES notation for 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate?
The canonical SMILES for 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate is CCC(C#N)OS(C)(=O)=O.CCC(C#N)Oc1cccc(C)c1Cl.CCC(Oc1cccc(C)c1Cl)C1=NCCN1.Cc1cccc(O)c1Cl.
What is the InChIKey of 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate?
The InChIKey is RNPZHVULLJYZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O.C11H12ClNO.C7H7ClO.C5H9NO3S/c1-3-10(13-15-7-8-16-13)17-11-6-4-5-9(2)12(11)14;1-3-9(7-13)14-10-6-4-5-8(2)11(10)12;1-5-3-2-4-6(9)7(5)8;1-3-5(4-6)9-10(2,7)8/h4-6,10H,3,7-8H2,1-2H3,(H,15,16);4-6,9H,3H2,1-2H3;2-4,9H,1H3;5H,3H2,1-2H3.
What are the key properties of 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate?
2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate has a molecular weight of 768.20 g/mol, XLogP of 8.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylphenol;2-(2-chloro-3-methylphenoxy)butanenitrile;2-[1-(2-chloro-3-methylphenoxy)propyl]-4,5-dihydro-1H-imidazole;1-cyanopropyl methanesulfonate is sourced from PubChem (CID 160676739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).