8-(2H-pyrrol-5-yl)octanenitrile

C12H18N2 — CID 54148804

IUPAC8-(2H-pyrrol-5-yl)octanenitrile
SMILESN#CCCCCCCCC1=NCC=C1
InChIInChI=1S/C12H18N2/c13-10-6-4-2-1-3-5-8-12-9-7-11-14-12/h7,9H,1-6,8,11H2
InChIKeyAHFAFWHZCCEMST-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.25
Rot. Bonds7

About 8-(2H-pyrrol-5-yl)octanenitrile

8-(2H-pyrrol-5-yl)octanenitrile (PubChem CID 54148804) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 8-(2H-pyrrol-5-yl)octanenitrile.

Molecular Properties

Compound Name8-(2H-pyrrol-5-yl)octanenitrile
PubChem CID54148804
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name8-(2H-pyrrol-5-yl)octanenitrile
SMILESN#CCCCCCCCC1=NCC=C1
InChIInChI=1S/C12H18N2/c13-10-6-4-2-1-3-5-8-12-9-7-11-14-12/h7,9H,1-6,8,11H2
InChIKeyAHFAFWHZCCEMST-UHFFFAOYSA-N
XLogP3.25
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(6-fluorohexyl)-2H-pyrrole
CID 54509639
12-(2H-pyrrol-5-yl)dodecanenitrile
CID 53745018
5-undec-10-enyl-2H-pyrrole
CID 54135361
5-nonyl-2H-pyrrole
CID 67015272
5-hexyl-2H-pyrrole
CID 67711414
5-tridecyl-2H-pyrrole
CID 140967565
5-dodecyl-2H-pyrrole
CID 140967571
5-undecyl-2H-pyrrole
CID 140967572

Frequently Asked Questions

What is the IUPAC name of 8-(2H-pyrrol-5-yl)octanenitrile?
The IUPAC name of 8-(2H-pyrrol-5-yl)octanenitrile (CID 54148804) is 8-(2H-pyrrol-5-yl)octanenitrile.
What is the SMILES notation for 8-(2H-pyrrol-5-yl)octanenitrile?
The canonical SMILES for 8-(2H-pyrrol-5-yl)octanenitrile is N#CCCCCCCCC1=NCC=C1.
What is the InChIKey of 8-(2H-pyrrol-5-yl)octanenitrile?
The InChIKey is AHFAFWHZCCEMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c13-10-6-4-2-1-3-5-8-12-9-7-11-14-12/h7,9H,1-6,8,11H2.
What are the key properties of 8-(2H-pyrrol-5-yl)octanenitrile?
8-(2H-pyrrol-5-yl)octanenitrile has a molecular weight of 190.29 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2H-pyrrol-5-yl)octanenitrile is sourced from PubChem (CID 54148804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).