3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile

C8H8N2O — CID 2777170

IUPAC3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
SMILESCn1cccc1C(=O)CC#N
InChIInChI=1S/C8H8N2O/c1-10-6-2-3-7(10)8(11)4-5-9/h2-3,6H,4H2,1H3
InChIKeyLJGLZWHJQFTJSS-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.12
Rot. Bonds2

About 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile

3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile (PubChem CID 2777170) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
PubChem CID2777170
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
SMILESCn1cccc1C(=O)CC#N
InChIInChI=1S/C8H8N2O/c1-10-6-2-3-7(10)8(11)4-5-9/h2-3,6H,4H2,1H3
InChIKeyLJGLZWHJQFTJSS-UHFFFAOYSA-N
XLogP1.12
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile (CID 2777170) is 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile is Cn1cccc1C(=O)CC#N.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile?
The InChIKey is LJGLZWHJQFTJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-10-6-2-3-7(10)8(11)4-5-9/h2-3,6H,4H2,1H3.
What are the key properties of 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile?
3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile has a molecular weight of 148.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2777170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).