ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate

C24H16N2O7 — CID 3908606

IUPACethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H16N2O7/c1-2-33-24(30)13-7-9-14(10-8-13)25-23(29)18-12-11-17-19(20(18)26(31)32)22(28)16-6-4-3-5-15(16)21(17)27/h3-12H,2H2,1H3,(H,25,29)
InChIKeyNQLLXCCAQJJDDV-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.80
Rot. Bonds5

About ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate

ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate (PubChem CID 3908606) has the molecular formula C24H16N2O7 and a molecular weight of 444.40 g/mol. Its IUPAC name is ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
PubChem CID3908606
Molecular FormulaC24H16N2O7
Molecular Weight444.40 g/mol
Exact Mass444.10
IUPAC Nameethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H16N2O7/c1-2-33-24(30)13-7-9-14(10-8-13)25-23(29)18-12-11-17-19(20(18)26(31)32)22(28)16-6-4-3-5-15(16)21(17)27/h3-12H,2H2,1H3,(H,25,29)
InChIKeyNQLLXCCAQJJDDV-UHFFFAOYSA-N
XLogP3.80
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.80
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'}

Analyze ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4917485
N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 3126039
N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4919049
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate (CID 3908606) is ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate?
The InChIKey is NQLLXCCAQJJDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O7/c1-2-33-24(30)13-7-9-14(10-8-13)25-23(29)18-12-11-17-19(20(18)26(31)32)22(28)16-6-4-3-5-15(16)21(17)27/h3-12H,2H2,1H3,(H,25,29).
What are the key properties of ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate?
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate has a molecular weight of 444.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 3908606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).