[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C23H14N2O7 — CID 3648997

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H14N2O7/c26-19(24-13-5-3-6-14(11-13)25(30)31)12-32-23(29)18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12H2,(H,24,26)
InChIKeyNUBWPAGYYHJIEM-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.17
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 3648997) has the molecular formula C23H14N2O7 and a molecular weight of 430.37 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID3648997
Molecular FormulaC23H14N2O7
Molecular Weight430.37 g/mol
Exact Mass430.08
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H14N2O7/c26-19(24-13-5-3-6-14(11-13)25(30)31)12-32-23(29)18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12H2,(H,24,26)
InChIKeyNUBWPAGYYHJIEM-UHFFFAOYSA-N
XLogP3.17
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4148132
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131387
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4263660
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 3648997) is [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is NUBWPAGYYHJIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O7/c26-19(24-13-5-3-6-14(11-13)25(30)31)12-32-23(29)18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12H2,(H,24,26).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 430.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 3648997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).