1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione

C16H10N2O8 — CID 154085539

IUPAC1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
SMILESCOc1c(OC)c([N+](=O)[O-])c([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10N2O8/c1-25-15-10-9(11(17(21)22)12(18(23)24)16(15)26-2)13(19)7-5-3-4-6-8(7)14(10)20/h3-6H,1-2H3
InChIKeyFASDCSYAOMWGPH-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.30
Rot. Bonds4

About 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione

1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione (PubChem CID 154085539) has the molecular formula C16H10N2O8 and a molecular weight of 358.26 g/mol. Its IUPAC name is 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
PubChem CID154085539
Molecular FormulaC16H10N2O8
Molecular Weight358.26 g/mol
Exact Mass358.04
IUPAC Name1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
SMILESCOc1c(OC)c([N+](=O)[O-])c([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10N2O8/c1-25-15-10-9(11(17(21)22)12(18(23)24)16(15)26-2)13(19)7-5-3-4-6-8(7)14(10)20/h3-6H,1-2H3
InChIKeyFASDCSYAOMWGPH-UHFFFAOYSA-N
XLogP2.30
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione?
The IUPAC name of 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione (CID 154085539) is 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione.
What is the SMILES notation for 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione?
The canonical SMILES for 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione is COc1c(OC)c([N+](=O)[O-])c([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione?
The InChIKey is FASDCSYAOMWGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O8/c1-25-15-10-9(11(17(21)22)12(18(23)24)16(15)26-2)13(19)7-5-3-4-6-8(7)14(10)20/h3-6H,1-2H3.
What are the key properties of 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione?
1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione has a molecular weight of 358.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione is sourced from PubChem (CID 154085539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).