3-oxo-3-(1H-pyrrol-2-yl)propanenitrile

C7H6N2O — CID 11194355

IUPAC3-oxo-3-(1H-pyrrol-2-yl)propanenitrile
SMILESN#CCC(=O)c1ccc[nH]1
InChIInChI=1S/C7H6N2O/c8-4-3-7(10)6-2-1-5-9-6/h1-2,5,9H,3H2
InChIKeyLMNWETGSSJEVSH-UHFFFAOYSA-N
MW134.14 g/mol
LogP1.11
Rot. Bonds2

About 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile

3-oxo-3-(1H-pyrrol-2-yl)propanenitrile (PubChem CID 11194355) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-(1H-pyrrol-2-yl)propanenitrile
PubChem CID11194355
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name3-oxo-3-(1H-pyrrol-2-yl)propanenitrile
SMILESN#CCC(=O)c1ccc[nH]1
InChIInChI=1S/C7H6N2O/c8-4-3-7(10)6-2-1-5-9-6/h1-2,5,9H,3H2
InChIKeyLMNWETGSSJEVSH-UHFFFAOYSA-N
XLogP1.11
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile?
The IUPAC name of 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile (CID 11194355) is 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile.
What is the SMILES notation for 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile?
The canonical SMILES for 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile is N#CCC(=O)c1ccc[nH]1.
What is the InChIKey of 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile?
The InChIKey is LMNWETGSSJEVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c8-4-3-7(10)6-2-1-5-9-6/h1-2,5,9H,3H2.
What are the key properties of 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile?
3-oxo-3-(1H-pyrrol-2-yl)propanenitrile has a molecular weight of 134.14 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile is sourced from PubChem (CID 11194355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).