2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile

C12H6FN5O2 — CID 168607507

IUPAC2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1ccc([N+](=O)[O-])c(NC(C#N)=C(C#N)C#N)c1F
InChIInChI=1S/C12H6FN5O2/c1-7-2-3-10(18(19)20)12(11(7)13)17-9(6-16)8(4-14)5-15/h2-3,17H,1H3
InChIKeyYPVOXTADNHYZTR-UHFFFAOYSA-N
MW271.21 g/mol
LogP2.28
Rot. Bonds3

About 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168607507) has the molecular formula C12H6FN5O2 and a molecular weight of 271.21 g/mol. Its IUPAC name is 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168607507
Molecular FormulaC12H6FN5O2
Molecular Weight271.21 g/mol
Exact Mass271.05
IUPAC Name2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1ccc([N+](=O)[O-])c(NC(C#N)=C(C#N)C#N)c1F
InChIInChI=1S/C12H6FN5O2/c1-7-2-3-10(18(19)20)12(11(7)13)17-9(6-16)8(4-14)5-15/h2-3,17H,1H3
InChIKeyYPVOXTADNHYZTR-UHFFFAOYSA-N
XLogP2.28
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 52.28
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-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168608510
2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607464
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
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-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168607507) is 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile is Cc1ccc([N+](=O)[O-])c(NC(C#N)=C(C#N)C#N)c1F.
What is the InChIKey of 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is YPVOXTADNHYZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN5O2/c1-7-2-3-10(18(19)20)12(11(7)13)17-9(6-16)8(4-14)5-15/h2-3,17H,1H3.
What are the key properties of 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 271.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).