5,6-dinitroacenaphthylene-1,2-dione

C12H4N2O6 — CID 3477013

IUPAC5,6-dinitroacenaphthylene-1,2-dione
SMILESO=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H
InChIKeyHKNXJYVCBQHLBT-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.04
Rot. Bonds2

About 5,6-dinitroacenaphthylene-1,2-dione

5,6-dinitroacenaphthylene-1,2-dione (PubChem CID 3477013) has the molecular formula C12H4N2O6 and a molecular weight of 272.17 g/mol. Its IUPAC name is 5,6-dinitroacenaphthylene-1,2-dione.

Molecular Properties

Compound Name5,6-dinitroacenaphthylene-1,2-dione
PubChem CID3477013
Molecular FormulaC12H4N2O6
Molecular Weight272.17 g/mol
Exact Mass272.01
IUPAC Name5,6-dinitroacenaphthylene-1,2-dione
SMILESO=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H
InChIKeyHKNXJYVCBQHLBT-UHFFFAOYSA-N
XLogP2.04
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 5,6-dinitroacenaphthylene-1,2-dione?
The IUPAC name of 5,6-dinitroacenaphthylene-1,2-dione (CID 3477013) is 5,6-dinitroacenaphthylene-1,2-dione.
What is the SMILES notation for 5,6-dinitroacenaphthylene-1,2-dione?
The canonical SMILES for 5,6-dinitroacenaphthylene-1,2-dione is O=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23.
What is the InChIKey of 5,6-dinitroacenaphthylene-1,2-dione?
The InChIKey is HKNXJYVCBQHLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H.
What are the key properties of 5,6-dinitroacenaphthylene-1,2-dione?
5,6-dinitroacenaphthylene-1,2-dione has a molecular weight of 272.17 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitroacenaphthylene-1,2-dione is sourced from PubChem (CID 3477013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).