2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile

C14H8ClN3 — CID 2741394

IUPAC2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClN3/c15-12-3-5-13(6-4-12)18-7-1-2-14(18)8-11(9-16)10-17/h1-8H
InChIKeyBFSGXKJQSGRJFN-UHFFFAOYSA-N
MW253.69 g/mol
LogP3.56
Rot. Bonds2

About 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile

2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile (PubChem CID 2741394) has the molecular formula C14H8ClN3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile
PubChem CID2741394
Molecular FormulaC14H8ClN3
Molecular Weight253.69 g/mol
Exact Mass253.04
IUPAC Name2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClN3/c15-12-3-5-13(6-4-12)18-7-1-2-14(18)8-11(9-16)10-17/h1-8H
InChIKeyBFSGXKJQSGRJFN-UHFFFAOYSA-N
XLogP3.56
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile (CID 2741394) is 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile?
The InChIKey is BFSGXKJQSGRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3/c15-12-3-5-13(6-4-12)18-7-1-2-14(18)8-11(9-16)10-17/h1-8H.
What are the key properties of 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile?
2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile has a molecular weight of 253.69 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2741394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).