16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile

C21H34N2O — CID 44604945

IUPAC16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile
SMILESN#CCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C21H34N2O/c22-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-16-17-21(19-24)23-20/h16-17,19,23H,1-15H2
InChIKeyCGYVXGBLZXYHLD-UHFFFAOYSA-N
MW330.52 g/mol
LogP6.35
Rot. Bonds16

About 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile

16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile (PubChem CID 44604945) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile.

Molecular Properties

Compound Name16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile
PubChem CID44604945
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile
SMILESN#CCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C21H34N2O/c22-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-16-17-21(19-24)23-20/h16-17,19,23H,1-15H2
InChIKeyCGYVXGBLZXYHLD-UHFFFAOYSA-N
XLogP6.35
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 56.35
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

19-(5-formyl-1H-pyrrol-2-yl)nonadecanenitrile
CID 44604946
(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile
CID 44604942
22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile
CID 75079686
(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile
CID 46186992
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde
CID 44605147
5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde
CID 11153371
5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde
CID 72971577
5-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenyl]-1H-pyrrole-2-carbaldehyde
CID 10765248
5-[5-(4-hydroxyphenyl)-1H-pyrrol-2-yl]pentanenitrile
CID 57254467
7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
N-[5-(3-cyanopropyl)-1H-pyrrol-2-yl]ethanesulfonamide
CID 91055604

Frequently Asked Questions

What is the IUPAC name of 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile?
The IUPAC name of 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile (CID 44604945) is 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile.
What is the SMILES notation for 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile?
The canonical SMILES for 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile is N#CCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile?
The InChIKey is CGYVXGBLZXYHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c22-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-16-17-21(19-24)23-20/h16-17,19,23H,1-15H2.
What are the key properties of 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile?
16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile has a molecular weight of 330.52 g/mol, XLogP of 6.35, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile is sourced from PubChem (CID 44604945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).