4-nitro-9,10-dioxoanthracene-1-carboxylic acid

C15H7NO6 — CID 4542191

IUPAC4-nitro-9,10-dioxoanthracene-1-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)
InChIKeyGIWPTIALDGRHLG-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.07
Rot. Bonds2

About 4-nitro-9,10-dioxoanthracene-1-carboxylic acid

4-nitro-9,10-dioxoanthracene-1-carboxylic acid (PubChem CID 4542191) has the molecular formula C15H7NO6 and a molecular weight of 297.22 g/mol. Its IUPAC name is 4-nitro-9,10-dioxoanthracene-1-carboxylic acid.

Molecular Properties

Compound Name4-nitro-9,10-dioxoanthracene-1-carboxylic acid
PubChem CID4542191
Molecular FormulaC15H7NO6
Molecular Weight297.22 g/mol
Exact Mass297.03
IUPAC Name4-nitro-9,10-dioxoanthracene-1-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)
InChIKeyGIWPTIALDGRHLG-UHFFFAOYSA-N
XLogP2.07
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-nitro-9,10-dioxoanthracene-1-carboxylic acid?
The IUPAC name of 4-nitro-9,10-dioxoanthracene-1-carboxylic acid (CID 4542191) is 4-nitro-9,10-dioxoanthracene-1-carboxylic acid.
What is the SMILES notation for 4-nitro-9,10-dioxoanthracene-1-carboxylic acid?
The canonical SMILES for 4-nitro-9,10-dioxoanthracene-1-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-nitro-9,10-dioxoanthracene-1-carboxylic acid?
The InChIKey is GIWPTIALDGRHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20).
What are the key properties of 4-nitro-9,10-dioxoanthracene-1-carboxylic acid?
4-nitro-9,10-dioxoanthracene-1-carboxylic acid has a molecular weight of 297.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-9,10-dioxoanthracene-1-carboxylic acid is sourced from PubChem (CID 4542191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).