2-(2-nitroethyl)anthracene-9,10-dione

C16H11NO4 — CID 175558730

IUPAC2-(2-nitroethyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(CC[N+](=O)[O-])ccc21
InChIInChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19)14-9-10(5-6-13(14)15)7-8-17(20)21/h1-6,9H,7-8H2
InChIKeyAGDOXIXHHCFNEO-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.28
Rot. Bonds3

About 2-(2-nitroethyl)anthracene-9,10-dione

2-(2-nitroethyl)anthracene-9,10-dione (PubChem CID 175558730) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(2-nitroethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(2-nitroethyl)anthracene-9,10-dione
PubChem CID175558730
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name2-(2-nitroethyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(CC[N+](=O)[O-])ccc21
InChIInChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19)14-9-10(5-6-13(14)15)7-8-17(20)21/h1-6,9H,7-8H2
InChIKeyAGDOXIXHHCFNEO-UHFFFAOYSA-N
XLogP2.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-nitroethyl)anthracene-9,10-dione?
The IUPAC name of 2-(2-nitroethyl)anthracene-9,10-dione (CID 175558730) is 2-(2-nitroethyl)anthracene-9,10-dione.
What is the SMILES notation for 2-(2-nitroethyl)anthracene-9,10-dione?
The canonical SMILES for 2-(2-nitroethyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(CC[N+](=O)[O-])ccc21.
What is the InChIKey of 2-(2-nitroethyl)anthracene-9,10-dione?
The InChIKey is AGDOXIXHHCFNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19)14-9-10(5-6-13(14)15)7-8-17(20)21/h1-6,9H,7-8H2.
What are the key properties of 2-(2-nitroethyl)anthracene-9,10-dione?
2-(2-nitroethyl)anthracene-9,10-dione has a molecular weight of 281.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroethyl)anthracene-9,10-dione is sourced from PubChem (CID 175558730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).