[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C18H13NO5 — CID 7969695

IUPAC[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H13NO5/c1-19-14(20)9-24-18(23)13-8-4-7-12-15(13)17(22)11-6-3-2-5-10(11)16(12)21/h2-8H,9H2,1H3,(H,19,20)
InChIKeySKKAQFPTYXNWRY-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.36
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 7969695) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID7969695
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H13NO5/c1-19-14(20)9-24-18(23)13-8-4-7-12-15(13)17(22)11-6-3-2-5-10(11)16(12)21/h2-8H,9H2,1H3,(H,19,20)
InChIKeySKKAQFPTYXNWRY-UHFFFAOYSA-N
XLogP1.36
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969611
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019978
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973
[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4148132
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969722
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 7969695) is [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is CNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is SKKAQFPTYXNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c1-19-14(20)9-24-18(23)13-8-4-7-12-15(13)17(22)11-6-3-2-5-10(11)16(12)21/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 323.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 7969695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).