1,2-dinitrophenanthridine

C13H7N3O4 — CID 154382496

IUPAC1,2-dinitrophenanthridine
SMILESO=[N+]([O-])c1ccc2ncc3ccccc3c2c1[N+](=O)[O-]
InChIInChI=1S/C13H7N3O4/c17-15(18)11-6-5-10-12(13(11)16(19)20)9-4-2-1-3-8(9)7-14-10/h1-7H
InChIKeyZLOYOMKBXIZYQH-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.20
Rot. Bonds2

About 1,2-dinitrophenanthridine

1,2-dinitrophenanthridine (PubChem CID 154382496) has the molecular formula C13H7N3O4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1,2-dinitrophenanthridine.

Molecular Properties

Compound Name1,2-dinitrophenanthridine
PubChem CID154382496
Molecular FormulaC13H7N3O4
Molecular Weight269.22 g/mol
Exact Mass269.04
IUPAC Name1,2-dinitrophenanthridine
SMILESO=[N+]([O-])c1ccc2ncc3ccccc3c2c1[N+](=O)[O-]
InChIInChI=1S/C13H7N3O4/c17-15(18)11-6-5-10-12(13(11)16(19)20)9-4-2-1-3-8(9)7-14-10/h1-7H
InChIKeyZLOYOMKBXIZYQH-UHFFFAOYSA-N
XLogP3.20
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dinitrophenanthridine?
The IUPAC name of 1,2-dinitrophenanthridine (CID 154382496) is 1,2-dinitrophenanthridine.
What is the SMILES notation for 1,2-dinitrophenanthridine?
The canonical SMILES for 1,2-dinitrophenanthridine is O=[N+]([O-])c1ccc2ncc3ccccc3c2c1[N+](=O)[O-].
What is the InChIKey of 1,2-dinitrophenanthridine?
The InChIKey is ZLOYOMKBXIZYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O4/c17-15(18)11-6-5-10-12(13(11)16(19)20)9-4-2-1-3-8(9)7-14-10/h1-7H.
What are the key properties of 1,2-dinitrophenanthridine?
1,2-dinitrophenanthridine has a molecular weight of 269.22 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitrophenanthridine is sourced from PubChem (CID 154382496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).