2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile

C13H13Cl2N — CID 79405851

IUPAC2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H13Cl2N/c1-3-4-11(8-16)13(15)10-6-5-9(2)12(14)7-10/h5-7H,3-4H2,1-2H3
InChIKeyHEHZSIWJSDSPME-UHFFFAOYSA-N
MW254.16 g/mol
LogP4.92
Rot. Bonds3

About 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile

2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile (PubChem CID 79405851) has the molecular formula C13H13Cl2N and a molecular weight of 254.16 g/mol. Its IUPAC name is 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile
PubChem CID79405851
Molecular FormulaC13H13Cl2N
Molecular Weight254.16 g/mol
Exact Mass253.04
IUPAC Name2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H13Cl2N/c1-3-4-11(8-16)13(15)10-6-5-9(2)12(14)7-10/h5-7H,3-4H2,1-2H3
InChIKeyHEHZSIWJSDSPME-UHFFFAOYSA-N
XLogP4.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[chloro-(3-chloro-4-fluorophenyl)methylidene]pentanenitrile
CID 82879775
2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile
CID 79405006
2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile
CID 79405963
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile
CID 79405531
2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile
CID 79404565
3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile
CID 76922430
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
CID 55163737
2-[chloro-(2,3,4-trifluorophenyl)methylidene]pentanenitrile
CID 79749946
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
CID 76922297
3-chloro-N-cyano-4-methylbenzamide
CID 79194482
2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile
CID 79405635

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile?
The IUPAC name of 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile (CID 79405851) is 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile.
What is the SMILES notation for 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile?
The canonical SMILES for 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile?
The InChIKey is HEHZSIWJSDSPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N/c1-3-4-11(8-16)13(15)10-6-5-9(2)12(14)7-10/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile?
2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile has a molecular weight of 254.16 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile is sourced from PubChem (CID 79405851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).