3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile

C21H15N5 — CID 13250239

IUPAC3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile
SMILESN#CC1(C#N)C(Nc2ccccc2)CC(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H15N5/c22-12-20(13-23)18(16-7-3-1-4-8-16)11-19(21(20,14-24)15-25)26-17-9-5-2-6-10-17/h1-10,18-19,26H,11H2
InChIKeyYAPCXEXPKWYISX-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.72
Rot. Bonds3

About 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile

3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile (PubChem CID 13250239) has the molecular formula C21H15N5 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile
PubChem CID13250239
Molecular FormulaC21H15N5
Molecular Weight337.39 g/mol
Exact Mass337.13
IUPAC Name3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile
SMILESN#CC1(C#N)C(Nc2ccccc2)CC(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H15N5/c22-12-20(13-23)18(16-7-3-1-4-8-16)11-19(21(20,14-24)15-25)26-17-9-5-2-6-10-17/h1-10,18-19,26H,11H2
InChIKeyYAPCXEXPKWYISX-UHFFFAOYSA-N
XLogP3.72
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile (CID 13250239) is 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile is N#CC1(C#N)C(Nc2ccccc2)CC(c2ccccc2)C1(C#N)C#N.
What is the InChIKey of 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile?
The InChIKey is YAPCXEXPKWYISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5/c22-12-20(13-23)18(16-7-3-1-4-8-16)11-19(21(20,14-24)15-25)26-17-9-5-2-6-10-17/h1-10,18-19,26H,11H2.
What are the key properties of 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile?
3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile has a molecular weight of 337.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-phenylcyclopentane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 13250239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).