3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile

C15H10FN3 — CID 55172909

IUPAC3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1cccc(C#N)c1
InChIInChI=1S/C15H10FN3/c16-12-5-4-11-9-19(15(18)14(11)7-12)13-3-1-2-10(6-13)8-17/h1-7,18H,9H2/b18-15+
InChIKeyLEKLPULLBCIIIO-OBGWFSINSA-N
MW251.26 g/mol
LogP3.04
Rot. Bonds1

About 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile

3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile (PubChem CID 55172909) has the molecular formula C15H10FN3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile
PubChem CID55172909
Molecular FormulaC15H10FN3
Molecular Weight251.26 g/mol
Exact Mass251.09
IUPAC Name3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1cccc(C#N)c1
InChIInChI=1S/C15H10FN3/c16-12-5-4-11-9-19(15(18)14(11)7-12)13-3-1-2-10(6-13)8-17/h1-7,18H,9H2/b18-15+
InChIKeyLEKLPULLBCIIIO-OBGWFSINSA-N
XLogP3.04
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile 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 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile?
The IUPAC name of 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile (CID 55172909) is 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile.
What is the SMILES notation for 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile?
The canonical SMILES for 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile is [H]/N=C1\c2cc(F)ccc2CN1c1cccc(C#N)c1.
What is the InChIKey of 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile?
The InChIKey is LEKLPULLBCIIIO-OBGWFSINSA-N. The full InChI is InChI=1S/C15H10FN3/c16-12-5-4-11-9-19(15(18)14(11)7-12)13-3-1-2-10(6-13)8-17/h1-7,18H,9H2/b18-15+.
What are the key properties of 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile?
3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile has a molecular weight of 251.26 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3-imino-1H-isoindol-2-yl)benzonitrile is sourced from PubChem (CID 55172909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).