2-[(4-chlorophenyl)methylidene]propanedinitrile

C10H5ClN2 — CID 15847

IUPAC2-[(4-chlorophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(Cl)cc1
InChIInChI=1S/C10H5ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H
InChIKeyFQSXBLOWLYPURG-UHFFFAOYSA-N
MW188.62 g/mol
LogP2.77
Rot. Bonds1

About 2-[(4-chlorophenyl)methylidene]propanedinitrile

2-[(4-chlorophenyl)methylidene]propanedinitrile (PubChem CID 15847) has the molecular formula C10H5ClN2 and a molecular weight of 188.62 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]propanedinitrile
PubChem CID15847
Molecular FormulaC10H5ClN2
Molecular Weight188.62 g/mol
Exact Mass188.01
IUPAC Name2-[(4-chlorophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(Cl)cc1
InChIInChI=1S/C10H5ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H
InChIKeyFQSXBLOWLYPURG-UHFFFAOYSA-N
XLogP2.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.62
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]propanedinitrile (CID 15847) is 2-[(4-chlorophenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]propanedinitrile?
The InChIKey is FQSXBLOWLYPURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H.
What are the key properties of 2-[(4-chlorophenyl)methylidene]propanedinitrile?
2-[(4-chlorophenyl)methylidene]propanedinitrile has a molecular weight of 188.62 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]propanedinitrile is sourced from PubChem (CID 15847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).