6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one

C12H9N3O3 — CID 166091414

IUPAC6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one
SMILESO=C1CCc2cc([N+](=O)[O-])c3cnccc3c2N1
InChIInChI=1S/C12H9N3O3/c16-11-2-1-7-5-10(15(17)18)9-6-13-4-3-8(9)12(7)14-11/h3-6H,1-2H2,(H,14,16)
InChIKeyICJJAOZOBZOMRU-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.03
Rot. Bonds1

About 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one

6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one (PubChem CID 166091414) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one.

Molecular Properties

Compound Name6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one
PubChem CID166091414
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one
SMILESO=C1CCc2cc([N+](=O)[O-])c3cnccc3c2N1
InChIInChI=1S/C12H9N3O3/c16-11-2-1-7-5-10(15(17)18)9-6-13-4-3-8(9)12(7)14-11/h3-6H,1-2H2,(H,14,16)
InChIKeyICJJAOZOBZOMRU-UHFFFAOYSA-N
XLogP2.03
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one?
The IUPAC name of 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one (CID 166091414) is 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one.
What is the SMILES notation for 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one?
The canonical SMILES for 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one is O=C1CCc2cc([N+](=O)[O-])c3cnccc3c2N1.
What is the InChIKey of 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one?
The InChIKey is ICJJAOZOBZOMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-11-2-1-7-5-10(15(17)18)9-6-13-4-3-8(9)12(7)14-11/h3-6H,1-2H2,(H,14,16).
What are the key properties of 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one?
6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one has a molecular weight of 243.22 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one is sourced from PubChem (CID 166091414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).