8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile

C21H18N2 — CID 58501676

IUPAC8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
SMILESC=c1nc2c3cccc4c(CCCCC)ccc(c-2c1C#N)c43
InChIInChI=1S/C21H18N2/c1-3-4-5-7-14-10-11-16-19-15(14)8-6-9-17(19)21-20(16)18(12-22)13(2)23-21/h6,8-11H,2-5,7H2,1H3
InChIKeyZJXGQRMECSSQKU-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.66
Rot. Bonds4

About 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile

8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile (PubChem CID 58501676) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile.

Molecular Properties

Compound Name8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
PubChem CID58501676
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
SMILESC=c1nc2c3cccc4c(CCCCC)ccc(c-2c1C#N)c43
InChIInChI=1S/C21H18N2/c1-3-4-5-7-14-10-11-16-19-15(14)8-6-9-17(19)21-20(16)18(12-22)13(2)23-21/h6,8-11H,2-5,7H2,1H3
InChIKeyZJXGQRMECSSQKU-UHFFFAOYSA-N
XLogP4.66
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The IUPAC name of 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile (CID 58501676) is 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile.
What is the SMILES notation for 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The canonical SMILES for 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile is C=c1nc2c3cccc4c(CCCCC)ccc(c-2c1C#N)c43.
What is the InChIKey of 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The InChIKey is ZJXGQRMECSSQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2/c1-3-4-5-7-14-10-11-16-19-15(14)8-6-9-17(19)21-20(16)18(12-22)13(2)23-21/h6,8-11H,2-5,7H2,1H3.
What are the key properties of 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile is sourced from PubChem (CID 58501676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).