2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile

C13H7ClN4 — CID 6164396

IUPAC2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile
SMILESN#CC(C#N)=CC1=C(Cl)/C(=C/C(C#N)C#N)CC1
InChIInChI=1S/C13H7ClN4/c14-13-11(3-9(5-15)6-16)1-2-12(13)4-10(7-17)8-18/h3-4,9H,1-2H2/b11-3+
InChIKeyUIFQIUGEKBDCOU-QDEBKDIKSA-N
MW254.68 g/mol
LogP2.84
Rot. Bonds2

About 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile

2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile (PubChem CID 6164396) has the molecular formula C13H7ClN4 and a molecular weight of 254.68 g/mol. Its IUPAC name is 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile
PubChem CID6164396
Molecular FormulaC13H7ClN4
Molecular Weight254.68 g/mol
Exact Mass254.04
IUPAC Name2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile
SMILESN#CC(C#N)=CC1=C(Cl)/C(=C/C(C#N)C#N)CC1
InChIInChI=1S/C13H7ClN4/c14-13-11(3-9(5-15)6-16)1-2-12(13)4-10(7-17)8-18/h3-4,9H,1-2H2/b11-3+
InChIKeyUIFQIUGEKBDCOU-QDEBKDIKSA-N
XLogP2.84
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile?
The IUPAC name of 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile (CID 6164396) is 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile.
What is the SMILES notation for 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile?
The canonical SMILES for 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile is N#CC(C#N)=CC1=C(Cl)/C(=C/C(C#N)C#N)CC1.
What is the InChIKey of 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile?
The InChIKey is UIFQIUGEKBDCOU-QDEBKDIKSA-N. The full InChI is InChI=1S/C13H7ClN4/c14-13-11(3-9(5-15)6-16)1-2-12(13)4-10(7-17)8-18/h3-4,9H,1-2H2/b11-3+.
What are the key properties of 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile?
2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile has a molecular weight of 254.68 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]methyl]propanedinitrile is sourced from PubChem (CID 6164396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).