2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile

C10H12N2 — CID 23456187

IUPAC2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
SMILESC=C(C#N)c1cc(C)n(C)c1C
InChIInChI=1S/C10H12N2/c1-7(6-11)10-5-8(2)12(4)9(10)3/h5H,1H2,2-4H3
InChIKeyOCFNZENUCDLVJX-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.18
Rot. Bonds1

About 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile

2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 23456187) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
PubChem CID23456187
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
SMILESC=C(C#N)c1cc(C)n(C)c1C
InChIInChI=1S/C10H12N2/c1-7(6-11)10-5-8(2)12(4)9(10)3/h5H,1H2,2-4H3
InChIKeyOCFNZENUCDLVJX-UHFFFAOYSA-N
XLogP2.18
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile (CID 23456187) is 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile is C=C(C#N)c1cc(C)n(C)c1C.
What is the InChIKey of 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is OCFNZENUCDLVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-7(6-11)10-5-8(2)12(4)9(10)3/h5H,1H2,2-4H3.
What are the key properties of 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 160.22 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 23456187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).