2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile

C13H13Cl2NO — CID 79405531

IUPAC2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H13Cl2NO/c1-3-4-9(8-16)13(15)11-7-10(14)5-6-12(11)17-2/h5-7H,3-4H2,1-2H3
InChIKeyOIRZJMSJOPRVRB-UHFFFAOYSA-N
MW270.16 g/mol
LogP4.62
Rot. Bonds4

About 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile

2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile (PubChem CID 79405531) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile
PubChem CID79405531
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H13Cl2NO/c1-3-4-9(8-16)13(15)11-7-10(14)5-6-12(11)17-2/h5-7H,3-4H2,1-2H3
InChIKeyOIRZJMSJOPRVRB-UHFFFAOYSA-N
XLogP4.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
CID 82080163
4-chloro-2-[(E)-hept-3-en-4-yl]-1-methoxybenzene
CID 70323367
(2Z)-2-[chloro-(3-chloro-4-fluorophenyl)methylidene]pentanenitrile
CID 82879775
3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid
CID 66935343
4-chloro-2-[2,2-dichloro-1-(5-chloro-2-methoxyphenyl)ethenyl]-1-methoxybenzene
CID 3015769
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile
CID 82116819
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
CID 76945577
2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile
CID 79404565
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile?
The IUPAC name of 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile (CID 79405531) is 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile.
What is the SMILES notation for 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile?
The canonical SMILES for 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile?
The InChIKey is OIRZJMSJOPRVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO/c1-3-4-9(8-16)13(15)11-7-10(14)5-6-12(11)17-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile?
2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile has a molecular weight of 270.16 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile is sourced from PubChem (CID 79405531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).