3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile

C12H10N2OS — CID 46901297

IUPAC3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile
SMILESN#CCCn1cccc1C(=O)c1cccs1
InChIInChI=1S/C12H10N2OS/c13-6-3-8-14-7-1-4-10(14)12(15)11-5-2-9-16-11/h1-2,4-5,7,9H,3,8H2
InChIKeyXBPXVCYLMJXDPM-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.69
Rot. Bonds4

About 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile

3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile (PubChem CID 46901297) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile
PubChem CID46901297
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile
SMILESN#CCCn1cccc1C(=O)c1cccs1
InChIInChI=1S/C12H10N2OS/c13-6-3-8-14-7-1-4-10(14)12(15)11-5-2-9-16-11/h1-2,4-5,7,9H,3,8H2
InChIKeyXBPXVCYLMJXDPM-UHFFFAOYSA-N
XLogP2.69
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile?
The IUPAC name of 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile (CID 46901297) is 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile is N#CCCn1cccc1C(=O)c1cccs1.
What is the InChIKey of 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile?
The InChIKey is XBPXVCYLMJXDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c13-6-3-8-14-7-1-4-10(14)12(15)11-5-2-9-16-11/h1-2,4-5,7,9H,3,8H2.
What are the key properties of 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile?
3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile has a molecular weight of 230.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thiophene-2-carbonyl)pyrrol-1-yl]propanenitrile is sourced from PubChem (CID 46901297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).