5-fluoro-8-nitroisoquinoline-1-carbonitrile

C10H4FN3O2 — CID 82571543

IUPAC5-fluoro-8-nitroisoquinoline-1-carbonitrile
SMILESN#Cc1nccc2c(F)ccc([N+](=O)[O-])c12
InChIInChI=1S/C10H4FN3O2/c11-7-1-2-9(14(15)16)10-6(7)3-4-13-8(10)5-12/h1-4H
InChIKeyALMYOFMLILXDLV-UHFFFAOYSA-N
MW217.16 g/mol
LogP2.15
Rot. Bonds1

About 5-fluoro-8-nitroisoquinoline-1-carbonitrile

5-fluoro-8-nitroisoquinoline-1-carbonitrile (PubChem CID 82571543) has the molecular formula C10H4FN3O2 and a molecular weight of 217.16 g/mol. Its IUPAC name is 5-fluoro-8-nitroisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name5-fluoro-8-nitroisoquinoline-1-carbonitrile
PubChem CID82571543
Molecular FormulaC10H4FN3O2
Molecular Weight217.16 g/mol
Exact Mass217.03
IUPAC Name5-fluoro-8-nitroisoquinoline-1-carbonitrile
SMILESN#Cc1nccc2c(F)ccc([N+](=O)[O-])c12
InChIInChI=1S/C10H4FN3O2/c11-7-1-2-9(14(15)16)10-6(7)3-4-13-8(10)5-12/h1-4H
InChIKeyALMYOFMLILXDLV-UHFFFAOYSA-N
XLogP2.15
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-nitroisoquinoline-1-carbonitrile?
The IUPAC name of 5-fluoro-8-nitroisoquinoline-1-carbonitrile (CID 82571543) is 5-fluoro-8-nitroisoquinoline-1-carbonitrile.
What is the SMILES notation for 5-fluoro-8-nitroisoquinoline-1-carbonitrile?
The canonical SMILES for 5-fluoro-8-nitroisoquinoline-1-carbonitrile is N#Cc1nccc2c(F)ccc([N+](=O)[O-])c12.
What is the InChIKey of 5-fluoro-8-nitroisoquinoline-1-carbonitrile?
The InChIKey is ALMYOFMLILXDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4FN3O2/c11-7-1-2-9(14(15)16)10-6(7)3-4-13-8(10)5-12/h1-4H.
What are the key properties of 5-fluoro-8-nitroisoquinoline-1-carbonitrile?
5-fluoro-8-nitroisoquinoline-1-carbonitrile has a molecular weight of 217.16 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-nitroisoquinoline-1-carbonitrile is sourced from PubChem (CID 82571543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).