4-(3-propanoylpyrrol-1-yl)butanenitrile

C11H14N2O — CID 79098627

IUPAC4-(3-propanoylpyrrol-1-yl)butanenitrile
SMILESCCC(=O)c1ccn(CCCC#N)c1
InChIInChI=1S/C11H14N2O/c1-2-11(14)10-5-8-13(9-10)7-4-3-6-12/h5,8-9H,2-4,7H2,1H3
InChIKeyGYDZZNYZBGCCTP-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.38
Rot. Bonds5

About 4-(3-propanoylpyrrol-1-yl)butanenitrile

4-(3-propanoylpyrrol-1-yl)butanenitrile (PubChem CID 79098627) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-(3-propanoylpyrrol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-propanoylpyrrol-1-yl)butanenitrile
PubChem CID79098627
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-(3-propanoylpyrrol-1-yl)butanenitrile
SMILESCCC(=O)c1ccn(CCCC#N)c1
InChIInChI=1S/C11H14N2O/c1-2-11(14)10-5-8-13(9-10)7-4-3-6-12/h5,8-9H,2-4,7H2,1H3
InChIKeyGYDZZNYZBGCCTP-UHFFFAOYSA-N
XLogP2.38
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propanoylpyrrol-1-yl)butanenitrile?
The IUPAC name of 4-(3-propanoylpyrrol-1-yl)butanenitrile (CID 79098627) is 4-(3-propanoylpyrrol-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-propanoylpyrrol-1-yl)butanenitrile?
The canonical SMILES for 4-(3-propanoylpyrrol-1-yl)butanenitrile is CCC(=O)c1ccn(CCCC#N)c1.
What is the InChIKey of 4-(3-propanoylpyrrol-1-yl)butanenitrile?
The InChIKey is GYDZZNYZBGCCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-11(14)10-5-8-13(9-10)7-4-3-6-12/h5,8-9H,2-4,7H2,1H3.
What are the key properties of 4-(3-propanoylpyrrol-1-yl)butanenitrile?
4-(3-propanoylpyrrol-1-yl)butanenitrile has a molecular weight of 190.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propanoylpyrrol-1-yl)butanenitrile is sourced from PubChem (CID 79098627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).