5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile

C15H20N2O — CID 79097005

IUPAC5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1ccc(C(=O)C2CC2)c1
InChIInChI=1S/C15H20N2O/c1-15(2,11-16)7-3-8-17-9-6-13(10-17)14(18)12-4-5-12/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyVJCVLEFBGVVCHJ-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.41
Rot. Bonds6

About 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile

5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile (PubChem CID 79097005) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
PubChem CID79097005
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1ccc(C(=O)C2CC2)c1
InChIInChI=1S/C15H20N2O/c1-15(2,11-16)7-3-8-17-9-6-13(10-17)14(18)12-4-5-12/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyVJCVLEFBGVVCHJ-UHFFFAOYSA-N
XLogP3.41
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile (CID 79097005) is 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCn1ccc(C(=O)C2CC2)c1.
What is the InChIKey of 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The InChIKey is VJCVLEFBGVVCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-15(2,11-16)7-3-8-17-9-6-13(10-17)14(18)12-4-5-12/h6,9-10,12H,3-5,7-8H2,1-2H3.
What are the key properties of 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile has a molecular weight of 244.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 79097005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).