4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile

C11H5FIN7 — CID 169344950

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile
SMILESN#CC(=CNc1cc(F)c(C#N)cc1I)c1nn[nH]n1
InChIInChI=1S/C11H5FIN7/c12-8-2-10(9(13)1-6(8)3-14)16-5-7(4-15)11-17-19-20-18-11/h1-2,5,16H,(H,17,18,19,20)
InChIKeyXSIHTVUNNFRFOJ-UHFFFAOYSA-N
MW381.11 g/mol
LogP1.79
Rot. Bonds3

About 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile (PubChem CID 169344950) has the molecular formula C11H5FIN7 and a molecular weight of 381.11 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile
PubChem CID169344950
Molecular FormulaC11H5FIN7
Molecular Weight381.11 g/mol
Exact Mass380.96
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile
SMILESN#CC(=CNc1cc(F)c(C#N)cc1I)c1nn[nH]n1
InChIInChI=1S/C11H5FIN7/c12-8-2-10(9(13)1-6(8)3-14)16-5-7(4-15)11-17-19-20-18-11/h1-2,5,16H,(H,17,18,19,20)
InChIKeyXSIHTVUNNFRFOJ-UHFFFAOYSA-N
XLogP1.79
TPSA114.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile (CID 169344950) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile is N#CC(=CNc1cc(F)c(C#N)cc1I)c1nn[nH]n1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile?
The InChIKey is XSIHTVUNNFRFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5FIN7/c12-8-2-10(9(13)1-6(8)3-14)16-5-7(4-15)11-17-19-20-18-11/h1-2,5,16H,(H,17,18,19,20).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile has a molecular weight of 381.11 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile is sourced from PubChem (CID 169344950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).