2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile

C12H9ClN2 — CID 168881330

IUPAC2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile
SMILESC=CC1=C(C(=C)Cl)CCC1=C(C#N)C#N
InChIInChI=1S/C12H9ClN2/c1-3-10-11(8(2)13)4-5-12(10)9(6-14)7-15/h3H,1-2,4-5H2
InChIKeyXZNRTZJJQUFYSJ-UHFFFAOYSA-N
MW216.67 g/mol
LogP3.36
Rot. Bonds2

About 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile

2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile (PubChem CID 168881330) has the molecular formula C12H9ClN2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile
PubChem CID168881330
Molecular FormulaC12H9ClN2
Molecular Weight216.67 g/mol
Exact Mass216.05
IUPAC Name2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile
SMILESC=CC1=C(C(=C)Cl)CCC1=C(C#N)C#N
InChIInChI=1S/C12H9ClN2/c1-3-10-11(8(2)13)4-5-12(10)9(6-14)7-15/h3H,1-2,4-5H2
InChIKeyXZNRTZJJQUFYSJ-UHFFFAOYSA-N
XLogP3.36
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile (CID 168881330) is 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile is C=CC1=C(C(=C)Cl)CCC1=C(C#N)C#N.
What is the InChIKey of 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile?
The InChIKey is XZNRTZJJQUFYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2/c1-3-10-11(8(2)13)4-5-12(10)9(6-14)7-15/h3H,1-2,4-5H2.
What are the key properties of 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile?
2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile has a molecular weight of 216.67 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-chloroethenyl)-2-ethenylcyclopent-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 168881330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).