3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H8FN7O — CID 169346001

IUPAC3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c2c(c1)C(=O)NC2)c1nn[nH]n1
InChIInChI=1S/C12H8FN7O/c13-10-2-7(1-8-9(10)5-16-12(8)21)15-4-6(3-14)11-17-19-20-18-11/h1-2,4,15H,5H2,(H,16,21)(H,17,18,19,20)
InChIKeyVTBHZFOSWLFTKN-UHFFFAOYSA-N
MW285.24 g/mol
LogP0.56
Rot. Bonds3

About 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346001) has the molecular formula C12H8FN7O and a molecular weight of 285.24 g/mol. Its IUPAC name is 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346001
Molecular FormulaC12H8FN7O
Molecular Weight285.24 g/mol
Exact Mass285.08
IUPAC Name3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c2c(c1)C(=O)NC2)c1nn[nH]n1
InChIInChI=1S/C12H8FN7O/c13-10-2-7(1-8-9(10)5-16-12(8)21)15-4-6(3-14)11-17-19-20-18-11/h1-2,4,15H,5H2,(H,16,21)(H,17,18,19,20)
InChIKeyVTBHZFOSWLFTKN-UHFFFAOYSA-N
XLogP0.56
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346001) is 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(F)c2c(c1)C(=O)NC2)c1nn[nH]n1.
What is the InChIKey of 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VTBHZFOSWLFTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN7O/c13-10-2-7(1-8-9(10)5-16-12(8)21)15-4-6(3-14)11-17-19-20-18-11/h1-2,4,15H,5H2,(H,16,21)(H,17,18,19,20).
What are the key properties of 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 285.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).