[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate

C23H14N2O7 — CID 18077291

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H14N2O7/c26-20(12-32-23(29)13-4-3-5-15(10-13)25(30)31)24-14-8-9-18-19(11-14)22(28)17-7-2-1-6-16(17)21(18)27/h1-11H,12H2,(H,24,26)
InChIKeyVKQCSHVIDUUNQB-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.17
Rot. Bonds5

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 18077291) has the molecular formula C23H14N2O7 and a molecular weight of 430.37 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID18077291
Molecular FormulaC23H14N2O7
Molecular Weight430.37 g/mol
Exact Mass430.08
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H14N2O7/c26-20(12-32-23(29)13-4-3-5-15(10-13)25(30)31)24-14-8-9-18-19(11-14)22(28)17-7-2-1-6-16(17)21(18)27/h1-11H,12H2,(H,24,26)
InChIKeyVKQCSHVIDUUNQB-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-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623672
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622390
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2622444
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 43024245
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 4802665
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate (CID 18077291) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is VKQCSHVIDUUNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O7/c26-20(12-32-23(29)13-4-3-5-15(10-13)25(30)31)24-14-8-9-18-19(11-14)22(28)17-7-2-1-6-16(17)21(18)27/h1-11H,12H2,(H,24,26).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate 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-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 18077291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).