8-nitrocinnoline

C8H5N3O2 — CID 12669299

IUPAC8-nitrocinnoline
SMILESO=[N+]([O-])c1cccc2ccnnc12
InChIInChI=1S/C8H5N3O2/c12-11(13)7-3-1-2-6-4-5-9-10-8(6)7/h1-5H
InChIKeyFRFXSLFKGVXHJU-UHFFFAOYSA-N
MW175.15 g/mol
LogP1.54
Rot. Bonds1

About 8-nitrocinnoline

8-nitrocinnoline (PubChem CID 12669299) has the molecular formula C8H5N3O2 and a molecular weight of 175.15 g/mol. Its IUPAC name is 8-nitrocinnoline.

Molecular Properties

Compound Name8-nitrocinnoline
PubChem CID12669299
Molecular FormulaC8H5N3O2
Molecular Weight175.15 g/mol
Exact Mass175.04
IUPAC Name8-nitrocinnoline
SMILESO=[N+]([O-])c1cccc2ccnnc12
InChIInChI=1S/C8H5N3O2/c12-11(13)7-3-1-2-6-4-5-9-10-8(6)7/h1-5H
InChIKeyFRFXSLFKGVXHJU-UHFFFAOYSA-N
XLogP1.54
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 51.54
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 8-nitrocinnoline?
The IUPAC name of 8-nitrocinnoline (CID 12669299) is 8-nitrocinnoline.
What is the SMILES notation for 8-nitrocinnoline?
The canonical SMILES for 8-nitrocinnoline is O=[N+]([O-])c1cccc2ccnnc12.
What is the InChIKey of 8-nitrocinnoline?
The InChIKey is FRFXSLFKGVXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O2/c12-11(13)7-3-1-2-6-4-5-9-10-8(6)7/h1-5H.
What are the key properties of 8-nitrocinnoline?
8-nitrocinnoline has a molecular weight of 175.15 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitrocinnoline is sourced from PubChem (CID 12669299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).