8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile

C10H5FN2O — CID 67520979

IUPAC8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile
SMILESN#Cc1ccc(F)c2c[nH]c(=O)cc12
InChIInChI=1S/C10H5FN2O/c11-9-2-1-6(4-12)7-3-10(14)13-5-8(7)9/h1-3,5H,(H,13,14)
InChIKeyINZZMTVXYWNLBG-UHFFFAOYSA-N
MW188.16 g/mol
LogP1.54
Rot. Bonds

About 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile

8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile (PubChem CID 67520979) has the molecular formula C10H5FN2O and a molecular weight of 188.16 g/mol. Its IUPAC name is 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile.

Molecular Properties

Compound Name8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile
PubChem CID67520979
Molecular FormulaC10H5FN2O
Molecular Weight188.16 g/mol
Exact Mass188.04
IUPAC Name8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile
SMILESN#Cc1ccc(F)c2c[nH]c(=O)cc12
InChIInChI=1S/C10H5FN2O/c11-9-2-1-6(4-12)7-3-10(14)13-5-8(7)9/h1-3,5H,(H,13,14)
InChIKeyINZZMTVXYWNLBG-UHFFFAOYSA-N
XLogP1.54
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile?
The IUPAC name of 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile (CID 67520979) is 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile.
What is the SMILES notation for 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile?
The canonical SMILES for 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile is N#Cc1ccc(F)c2c[nH]c(=O)cc12.
What is the InChIKey of 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile?
The InChIKey is INZZMTVXYWNLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2O/c11-9-2-1-6(4-12)7-3-10(14)13-5-8(7)9/h1-3,5H,(H,13,14).
What are the key properties of 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile?
8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile has a molecular weight of 188.16 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-oxo-2H-isoquinoline-5-carbonitrile is sourced from PubChem (CID 67520979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).