1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate

C17H12NO4- — CID 7064882

IUPAC1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate
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)/p-1
InChIKeyYDFHMUWZGLTUIG-UHFFFAOYSA-M
MW294.29 g/mol
LogP1.26
Rot. Bonds3

About 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate

1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate (PubChem CID 7064882) has the molecular formula C17H12NO4- and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate
PubChem CID7064882
Molecular FormulaC17H12NO4-
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Name1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate
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)/p-1
InChIKeyYDFHMUWZGLTUIG-UHFFFAOYSA-M
XLogP1.26
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

dilithium;9,10-dioxoanthracene-1,2-dicarboxylate
CID 175522887
1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
CID 174984182
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
CID 2749322
1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione
CID 7126042
9-oxofluorene-1-carboxylate
CID 6928439
1,2-dihydroxyanthracene-9,10-dione;ethanol
CID 68974663
1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate
CID 15365553
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate
CID 11890222

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate (CID 7064882) is 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate is CCNc1c(C(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is YDFHMUWZGLTUIG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate?
1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 294.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 7064882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).