7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline

C12H6FIN4O2 — CID 83164157

IUPAC7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline
SMILESO=[N+]([O-])c1cc(F)c(-n2cc(I)cn2)c2ncccc12
InChIInChI=1S/C12H6FIN4O2/c13-9-4-10(18(19)20)8-2-1-3-15-11(8)12(9)17-6-7(14)5-16-17/h1-6H
InChIKeyXANRNEFUIUBUQQ-UHFFFAOYSA-N
MW384.11 g/mol
LogP3.07
Rot. Bonds2

About 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline

7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline (PubChem CID 83164157) has the molecular formula C12H6FIN4O2 and a molecular weight of 384.11 g/mol. Its IUPAC name is 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline.

Molecular Properties

Compound Name7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline
PubChem CID83164157
Molecular FormulaC12H6FIN4O2
Molecular Weight384.11 g/mol
Exact Mass383.95
IUPAC Name7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline
SMILESO=[N+]([O-])c1cc(F)c(-n2cc(I)cn2)c2ncccc12
InChIInChI=1S/C12H6FIN4O2/c13-9-4-10(18(19)20)8-2-1-3-15-11(8)12(9)17-6-7(14)5-16-17/h1-6H
InChIKeyXANRNEFUIUBUQQ-UHFFFAOYSA-N
XLogP3.07
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.11
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline?
The IUPAC name of 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline (CID 83164157) is 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline.
What is the SMILES notation for 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline?
The canonical SMILES for 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline is O=[N+]([O-])c1cc(F)c(-n2cc(I)cn2)c2ncccc12.
What is the InChIKey of 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline?
The InChIKey is XANRNEFUIUBUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FIN4O2/c13-9-4-10(18(19)20)8-2-1-3-15-11(8)12(9)17-6-7(14)5-16-17/h1-6H.
What are the key properties of 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline?
7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline has a molecular weight of 384.11 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline is sourced from PubChem (CID 83164157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).