1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid

C17H13NO4 — CID 2847808

IUPAC1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H13NO4/c1-2-18-14-12(17(21)22)8-7-11-13(14)16(20)10-6-4-3-5-9(10)15(11)19/h3-8,18H,2H2,1H3,(H,21,22)
InChIKeyYDFHMUWZGLTUIG-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.59
Rot. Bonds3

About 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid

1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 2847808) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID2847808
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H13NO4/c1-2-18-14-12(17(21)22)8-7-11-13(14)16(20)10-6-4-3-5-9(10)15(11)19/h3-8,18H,2H2,1H3,(H,21,22)
InChIKeyYDFHMUWZGLTUIG-UHFFFAOYSA-N
XLogP2.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid (CID 2847808) is 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid is CCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is YDFHMUWZGLTUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-2-18-14-12(17(21)22)8-7-11-13(14)16(20)10-6-4-3-5-9(10)15(11)19/h3-8,18H,2H2,1H3,(H,21,22).
What are the key properties of 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid?
1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 2847808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).