3-nitrofluoranthene

C16H9NO2 — CID 13462

IUPAC3-nitrofluoranthene
SMILESO=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H
InChIKeyPIHGQKMEAMSUNA-UHFFFAOYSA-N
MW247.25 g/mol
LogP4.40
Rot. Bonds1

About 3-nitrofluoranthene

3-nitrofluoranthene (PubChem CID 13462) has the molecular formula C16H9NO2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-nitrofluoranthene.

Molecular Properties

Compound Name3-nitrofluoranthene
PubChem CID13462
Molecular FormulaC16H9NO2
Molecular Weight247.25 g/mol
Exact Mass247.06
IUPAC Name3-nitrofluoranthene
SMILESO=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H
InChIKeyPIHGQKMEAMSUNA-UHFFFAOYSA-N
XLogP4.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-nitrofluoranthene?
The IUPAC name of 3-nitrofluoranthene (CID 13462) is 3-nitrofluoranthene.
What is the SMILES notation for 3-nitrofluoranthene?
The canonical SMILES for 3-nitrofluoranthene is O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2.
What is the InChIKey of 3-nitrofluoranthene?
The InChIKey is PIHGQKMEAMSUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H.
What are the key properties of 3-nitrofluoranthene?
3-nitrofluoranthene has a molecular weight of 247.25 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrofluoranthene is sourced from PubChem (CID 13462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).