18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile

C23H38N2O — CID 11325812

IUPAC18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile
SMILESN#CCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C23H38N2O/c24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-18-19-23(21-26)25-22/h18-19,21,25H,1-17H2
InChIKeySXHKKZXTGDJRLO-UHFFFAOYSA-N
MW358.57 g/mol
LogP7.13
Rot. Bonds18

About 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile

18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile (PubChem CID 11325812) has the molecular formula C23H38N2O and a molecular weight of 358.57 g/mol. Its IUPAC name is 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile.

Molecular Properties

Compound Name18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile
PubChem CID11325812
Molecular FormulaC23H38N2O
Molecular Weight358.57 g/mol
Exact Mass358.30
IUPAC Name18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile
SMILESN#CCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C23H38N2O/c24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-18-19-23(21-26)25-22/h18-19,21,25H,1-17H2
InChIKeySXHKKZXTGDJRLO-UHFFFAOYSA-N
XLogP7.13
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-formylpyrrole
CID 14508
Ethanone, 1-(5-methyl-1H-pyrrol-2-yl)-
CID 13220327
5-Phenyl-1H-pyrrole-2-carbaldehyde
CID 598782
Mycalenitrile 5
CID 44604734
Mycalenitrile-6
CID 44604735
Mycalenitrile 7
CID 44604736
Mycalenitrile 8
CID 44604940
Mycalenitrile 13
CID 44604945
5-hexadecyl-1H-pyrrole-2-carbaldehyde
CID 13451138
Mycalazal 14
CID 44605144
1H-pyrrole-2,5-dicarbaldehyde
CID 2724957
(18Z,21Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-18,21-dienenitrile
CID 44604733

Frequently Asked Questions

What is the IUPAC name of 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile?
The IUPAC name of 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile (CID 11325812) is 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile.
What is the SMILES notation for 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile?
The canonical SMILES for 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile is N#CCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile?
The InChIKey is SXHKKZXTGDJRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O/c24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-18-19-23(21-26)25-22/h18-19,21,25H,1-17H2.
What are the key properties of 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile?
18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile has a molecular weight of 358.57 g/mol, XLogP of 7.13, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(5-formyl-1H-pyrrol-2-yl)octadecanenitrile is sourced from PubChem (CID 11325812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).