2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile

C11H4N6O4 — CID 168610866

IUPAC2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C11H4N6O4/c12-4-7(5-13)9(6-14)15-8-2-1-3-10(16(18)19)11(8)17(20)21/h1-3,15H
InChIKeyYZPCLDXXVXTNSB-UHFFFAOYSA-N
MW284.19 g/mol
LogP1.74
Rot. Bonds4

About 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile

2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610866) has the molecular formula C11H4N6O4 and a molecular weight of 284.19 g/mol. Its IUPAC name is 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610866
Molecular FormulaC11H4N6O4
Molecular Weight284.19 g/mol
Exact Mass284.03
IUPAC Name2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C11H4N6O4/c12-4-7(5-13)9(6-14)15-8-2-1-3-10(16(18)19)11(8)17(20)21/h1-3,15H
InChIKeyYZPCLDXXVXTNSB-UHFFFAOYSA-N
XLogP1.74
TPSA169.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile 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-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
N-methyl-2,3-dinitroaniline
CID 12620251
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608614
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607507
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319
2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606278
2-(2,3-dinitroanilino)phenol
CID 174683921

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile (CID 168610866) is 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is YZPCLDXXVXTNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4N6O4/c12-4-7(5-13)9(6-14)15-8-2-1-3-10(16(18)19)11(8)17(20)21/h1-3,15H.
What are the key properties of 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile?
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 284.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).