4-hexyl-1H-pyrrole-3-carbonitrile

C11H16N2 — CID 59477721

IUPAC4-hexyl-1H-pyrrole-3-carbonitrile
SMILESCCCCCCc1c[nH]cc1C#N
InChIInChI=1S/C11H16N2/c1-2-3-4-5-6-10-8-13-9-11(10)7-12/h8-9,13H,2-6H2,1H3
InChIKeyWAQWYTLMCGNFMK-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.01
Rot. Bonds5

About 4-hexyl-1H-pyrrole-3-carbonitrile

4-hexyl-1H-pyrrole-3-carbonitrile (PubChem CID 59477721) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-hexyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-hexyl-1H-pyrrole-3-carbonitrile
PubChem CID59477721
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-hexyl-1H-pyrrole-3-carbonitrile
SMILESCCCCCCc1c[nH]cc1C#N
InChIInChI=1S/C11H16N2/c1-2-3-4-5-6-10-8-13-9-11(10)7-12/h8-9,13H,2-6H2,1H3
InChIKeyWAQWYTLMCGNFMK-UHFFFAOYSA-N
XLogP3.01
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihexyl-1H-pyrrole
CID 67204335
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
4-octylpyridine-3-carbonitrile
CID 102497290
2-octylbenzotriazole-5,6-dicarbonitrile
CID 118274780
5-hydroxy-2-pentylbenzonitrile
CID 20571558
1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221
6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 126478272
3-amino-1-hexylpyrazole-4-carbonitrile
CID 11469588
1,2-dihexylbenzene;hydrate
CID 172833093

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-hexyl-1H-pyrrole-3-carbonitrile (CID 59477721) is 4-hexyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-hexyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-hexyl-1H-pyrrole-3-carbonitrile is CCCCCCc1c[nH]cc1C#N.
What is the InChIKey of 4-hexyl-1H-pyrrole-3-carbonitrile?
The InChIKey is WAQWYTLMCGNFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-3-4-5-6-10-8-13-9-11(10)7-12/h8-9,13H,2-6H2,1H3.
What are the key properties of 4-hexyl-1H-pyrrole-3-carbonitrile?
4-hexyl-1H-pyrrole-3-carbonitrile has a molecular weight of 176.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 59477721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).