4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile

C15H6F3N3O2 — CID 20824755

IUPAC4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(C#N)cc2[N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H6F3N3O2/c1-20-13-5-3-10(7-12(13)15(16,17)18)11-4-2-9(8-19)6-14(11)21(22)23/h2-7H
InChIKeyATKRTJAJQZWSKE-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.70
Rot. Bonds2

About 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile

4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile (PubChem CID 20824755) has the molecular formula C15H6F3N3O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
PubChem CID20824755
Molecular FormulaC15H6F3N3O2
Molecular Weight317.23 g/mol
Exact Mass317.04
IUPAC Name4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(C#N)cc2[N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H6F3N3O2/c1-20-13-5-3-10(7-12(13)15(16,17)18)11-4-2-9(8-19)6-14(11)21(22)23/h2-7H
InChIKeyATKRTJAJQZWSKE-UHFFFAOYSA-N
XLogP4.70
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
CID 20824715
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
CID 169489135
1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 20824744
4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene
CID 20824741
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
4-amino-3-nitrobenzonitrile
CID 595901
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
CID 142414266
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294

Frequently Asked Questions

What is the IUPAC name of 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile (CID 20824755) is 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile is [C-]#[N+]c1ccc(-c2ccc(C#N)cc2[N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile?
The InChIKey is ATKRTJAJQZWSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F3N3O2/c1-20-13-5-3-10(7-12(13)15(16,17)18)11-4-2-9(8-19)6-14(11)21(22)23/h2-7H.
What are the key properties of 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile?
4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile has a molecular weight of 317.23 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile is sourced from PubChem (CID 20824755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).