2-[chloro-(3-chlorophenyl)methylidene]butanenitrile

C11H9Cl2N — CID 76922297

IUPAC2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1cccc(Cl)c1
InChIInChI=1S/C11H9Cl2N/c1-2-8(7-14)11(13)9-4-3-5-10(12)6-9/h3-6H,2H2,1H3
InChIKeyUJCUTCUWTZDBOA-UHFFFAOYSA-N
MW226.11 g/mol
LogP4.22
Rot. Bonds2

About 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile

2-[chloro-(3-chlorophenyl)methylidene]butanenitrile (PubChem CID 76922297) has the molecular formula C11H9Cl2N and a molecular weight of 226.11 g/mol. Its IUPAC name is 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile.

Molecular Properties

Compound Name2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
PubChem CID76922297
Molecular FormulaC11H9Cl2N
Molecular Weight226.11 g/mol
Exact Mass225.01
IUPAC Name2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1cccc(Cl)c1
InChIInChI=1S/C11H9Cl2N/c1-2-8(7-14)11(13)9-4-3-5-10(12)6-9/h3-6H,2H2,1H3
InChIKeyUJCUTCUWTZDBOA-UHFFFAOYSA-N
XLogP4.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 54.22
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

3-chloro-3-(3-chlorophenyl)-2-methylprop-2-enenitrile
CID 76922289
(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
CID 107954605
2-(3-chlorophenyl)prop-2-enenitrile
CID 21447869
2-[chloro-(4-iodophenyl)methylidene]butanenitrile
CID 76922680
2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile
CID 76922324
(2Z)-2-[chloro-(3-chloro-4-fluorophenyl)methylidene]pentanenitrile
CID 82879775
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922539
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988554
2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile
CID 79405851
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile?
The IUPAC name of 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile (CID 76922297) is 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile.
What is the SMILES notation for 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile?
The canonical SMILES for 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile is CCC(C#N)=C(Cl)c1cccc(Cl)c1.
What is the InChIKey of 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile?
The InChIKey is UJCUTCUWTZDBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N/c1-2-8(7-14)11(13)9-4-3-5-10(12)6-9/h3-6H,2H2,1H3.
What are the key properties of 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile?
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile has a molecular weight of 226.11 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-chlorophenyl)methylidene]butanenitrile is sourced from PubChem (CID 76922297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).