1-nitro-3-(trifluoromethyl)benzene;oxalonitrile

C9H4F3N3O2 — CID 159395487

IUPAC1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
SMILESN#CC#N.O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H4F3NO2.C2N2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;3-1-2-4/h1-4H;
InChIKeyLMQSYORYVSLBJV-UHFFFAOYSA-N
MW243.14 g/mol
LogP2.65
Rot. Bonds1

About 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile

1-nitro-3-(trifluoromethyl)benzene;oxalonitrile (PubChem CID 159395487) has the molecular formula C9H4F3N3O2 and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile.

Molecular Properties

Compound Name1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
PubChem CID159395487
Molecular FormulaC9H4F3N3O2
Molecular Weight243.14 g/mol
Exact Mass243.03
IUPAC Name1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
SMILESN#CC#N.O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H4F3NO2.C2N2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;3-1-2-4/h1-4H;
InChIKeyLMQSYORYVSLBJV-UHFFFAOYSA-N
XLogP2.65
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile 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

methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene
CID 174293600
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
1-nitro-3-(trichloromethyl)benzene
CID 2777269
(3-nitrophenyl)-diphenylmethanol
CID 2936242
1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
CID 174838566
[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene
CID 158946878
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile?
The IUPAC name of 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile (CID 159395487) is 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile.
What is the SMILES notation for 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile?
The canonical SMILES for 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile is N#CC#N.O=[N+]([O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile?
The InChIKey is LMQSYORYVSLBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2.C2N2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;3-1-2-4/h1-4H;.
What are the key properties of 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile?
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile has a molecular weight of 243.14 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(trifluoromethyl)benzene;oxalonitrile is sourced from PubChem (CID 159395487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).