2-(diethylamino)-5-pyrrol-1-ylbenzonitrile

C15H17N3 — CID 91677349

IUPAC2-(diethylamino)-5-pyrrol-1-ylbenzonitrile
SMILESCCN(CC)c1ccc(-n2cccc2)cc1C#N
InChIInChI=1S/C15H17N3/c1-3-17(4-2)15-8-7-14(11-13(15)12-16)18-9-5-6-10-18/h5-11H,3-4H2,1-2H3
InChIKeyVPMQMFIHVHLSND-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.20
Rot. Bonds4

About 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile

2-(diethylamino)-5-pyrrol-1-ylbenzonitrile (PubChem CID 91677349) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile.

Molecular Properties

Compound Name2-(diethylamino)-5-pyrrol-1-ylbenzonitrile
PubChem CID91677349
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name2-(diethylamino)-5-pyrrol-1-ylbenzonitrile
SMILESCCN(CC)c1ccc(-n2cccc2)cc1C#N
InChIInChI=1S/C15H17N3/c1-3-17(4-2)15-8-7-14(11-13(15)12-16)18-9-5-6-10-18/h5-11H,3-4H2,1-2H3
InChIKeyVPMQMFIHVHLSND-UHFFFAOYSA-N
XLogP3.20
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile?
The IUPAC name of 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile (CID 91677349) is 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile.
What is the SMILES notation for 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile?
The canonical SMILES for 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile is CCN(CC)c1ccc(-n2cccc2)cc1C#N.
What is the InChIKey of 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile?
The InChIKey is VPMQMFIHVHLSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-3-17(4-2)15-8-7-14(11-13(15)12-16)18-9-5-6-10-18/h5-11H,3-4H2,1-2H3.
What are the key properties of 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile?
2-(diethylamino)-5-pyrrol-1-ylbenzonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-pyrrol-1-ylbenzonitrile is sourced from PubChem (CID 91677349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).