2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile

C25H22N2 — CID 174625908

IUPAC2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile
SMILES[H]/N=C(\CCC)c1cc(-c2ccc(C)cc2)c2c(c1C#N)Cc1ccccc1-2
InChIInChI=1S/C25H22N2/c1-3-6-24(27)21-14-20(17-11-9-16(2)10-12-17)25-19-8-5-4-7-18(19)13-22(25)23(21)15-26/h4-5,7-12,14,27H,3,6,13H2,1-2H3/b27-24+
InChIKeyOTBFJNUFEQXMSA-SOYKGTTHSA-N
MW350.47 g/mol
LogP6.27
Rot. Bonds4

About 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile

2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile (PubChem CID 174625908) has the molecular formula C25H22N2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile.

Molecular Properties

Compound Name2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile
PubChem CID174625908
Molecular FormulaC25H22N2
Molecular Weight350.47 g/mol
Exact Mass350.18
IUPAC Name2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile
SMILES[H]/N=C(\CCC)c1cc(-c2ccc(C)cc2)c2c(c1C#N)Cc1ccccc1-2
InChIInChI=1S/C25H22N2/c1-3-6-24(27)21-14-20(17-11-9-16(2)10-12-17)25-19-8-5-4-7-18(19)13-22(25)23(21)15-26/h4-5,7-12,14,27H,3,6,13H2,1-2H3/b27-24+
InChIKeyOTBFJNUFEQXMSA-SOYKGTTHSA-N
XLogP6.27
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-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 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile?
The IUPAC name of 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile (CID 174625908) is 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile.
What is the SMILES notation for 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile?
The canonical SMILES for 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile is [H]/N=C(\CCC)c1cc(-c2ccc(C)cc2)c2c(c1C#N)Cc1ccccc1-2.
What is the InChIKey of 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile?
The InChIKey is OTBFJNUFEQXMSA-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H22N2/c1-3-6-24(27)21-14-20(17-11-9-16(2)10-12-17)25-19-8-5-4-7-18(19)13-22(25)23(21)15-26/h4-5,7-12,14,27H,3,6,13H2,1-2H3/b27-24+.
What are the key properties of 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile?
2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanimidoyl-4-(4-methylphenyl)-9H-fluorene-1-carbonitrile is sourced from PubChem (CID 174625908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).