2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile

C11H4FN5O2 — CID 168606099

IUPAC2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H4FN5O2/c12-9-3-8(17(18)19)1-2-10(9)16-11(6-15)7(4-13)5-14/h1-3,16H
InChIKeyYPEAEGZVZMMBCP-UHFFFAOYSA-N
MW257.18 g/mol
LogP1.97
Rot. Bonds3

About 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606099) has the molecular formula C11H4FN5O2 and a molecular weight of 257.18 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606099
Molecular FormulaC11H4FN5O2
Molecular Weight257.18 g/mol
Exact Mass257.03
IUPAC Name2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H4FN5O2/c12-9-3-8(17(18)19)1-2-10(9)16-11(6-15)7(4-13)5-14/h1-3,16H
InChIKeyYPEAEGZVZMMBCP-UHFFFAOYSA-N
XLogP1.97
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
4-fluoro-N-(2-fluoro-4-nitrophenyl)-2-methylbenzamide
CID 115745847
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
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
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
N-(2-fluoro-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605418
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168606099) is 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is YPEAEGZVZMMBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4FN5O2/c12-9-3-8(17(18)19)1-2-10(9)16-11(6-15)7(4-13)5-14/h1-3,16H.
What are the key properties of 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 257.18 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).