(2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate

C21H16N2O8 — CID 4655431

IUPAC(2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCC(=O)N1CCOCC1)c2[N+](=O)[O-]
InChIInChI=1S/C21H16N2O8/c24-16(22-7-9-30-10-8-22)11-31-21(27)15-6-5-14-17(18(15)23(28)29)20(26)13-4-2-1-3-12(13)19(14)25/h1-6H,7-11H2
InChIKeyNQOHXBCMHYAJOM-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.39
Rot. Bonds4

About (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate

(2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 4655431) has the molecular formula C21H16N2O8 and a molecular weight of 424.37 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID4655431
Molecular FormulaC21H16N2O8
Molecular Weight424.37 g/mol
Exact Mass424.09
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCC(=O)N1CCOCC1)c2[N+](=O)[O-]
InChIInChI=1S/C21H16N2O8/c24-16(22-7-9-30-10-8-22)11-31-21(27)15-6-5-14-17(18(15)23(28)29)20(26)13-4-2-1-3-12(13)19(14)25/h1-6H,7-11H2
InChIKeyNQOHXBCMHYAJOM-UHFFFAOYSA-N
XLogP1.39
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 4655431) is (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate is O=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCC(=O)N1CCOCC1)c2[N+](=O)[O-].
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is NQOHXBCMHYAJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O8/c24-16(22-7-9-30-10-8-22)11-31-21(27)15-6-5-14-17(18(15)23(28)29)20(26)13-4-2-1-3-12(13)19(14)25/h1-6H,7-11H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate?
(2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 424.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 4655431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).