1,5-dinitroanthracene-9,10-dione

C14H6N2O6 — CID 6705

IUPAC1,5-dinitroanthracene-9,10-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H
InChIKeyXVMVHWDCRFNPQR-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.28
Rot. Bonds2

About 1,5-dinitroanthracene-9,10-dione

1,5-dinitroanthracene-9,10-dione (PubChem CID 6705) has the molecular formula C14H6N2O6 and a molecular weight of 298.21 g/mol. Its IUPAC name is 1,5-dinitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dinitroanthracene-9,10-dione
PubChem CID6705
Molecular FormulaC14H6N2O6
Molecular Weight298.21 g/mol
Exact Mass298.02
IUPAC Name1,5-dinitroanthracene-9,10-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H
InChIKeyXVMVHWDCRFNPQR-UHFFFAOYSA-N
XLogP2.28
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 1,5-dinitroanthracene-9,10-dione?
The IUPAC name of 1,5-dinitroanthracene-9,10-dione (CID 6705) is 1,5-dinitroanthracene-9,10-dione.
What is the SMILES notation for 1,5-dinitroanthracene-9,10-dione?
The canonical SMILES for 1,5-dinitroanthracene-9,10-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21.
What is the InChIKey of 1,5-dinitroanthracene-9,10-dione?
The InChIKey is XVMVHWDCRFNPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H.
What are the key properties of 1,5-dinitroanthracene-9,10-dione?
1,5-dinitroanthracene-9,10-dione has a molecular weight of 298.21 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dinitroanthracene-9,10-dione is sourced from PubChem (CID 6705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).