4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide

C28H16N4O8 — CID 5207304

IUPAC4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H16N4O8/c33-25-22-12-6-18(30-28(36)16-3-9-20(10-4-16)32(39)40)14-24(22)26(34)21-11-5-17(13-23(21)25)29-27(35)15-1-7-19(8-2-15)31(37)38/h1-14H,(H,29,35)(H,30,36)
InChIKeyJKTPTGKTNJOEMO-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.78
Rot. Bonds6

About 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide

4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide (PubChem CID 5207304) has the molecular formula C28H16N4O8 and a molecular weight of 536.46 g/mol. Its IUPAC name is 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
PubChem CID5207304
Molecular FormulaC28H16N4O8
Molecular Weight536.46 g/mol
Exact Mass536.10
IUPAC Name4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H16N4O8/c33-25-22-12-6-18(30-28(36)16-3-9-20(10-4-16)32(39)40)14-24(22)26(34)21-11-5-17(13-23(21)25)29-27(35)15-1-7-19(8-2-15)31(37)38/h1-14H,(H,29,35)(H,30,36)
InChIKeyJKTPTGKTNJOEMO-UHFFFAOYSA-N
XLogP4.78
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
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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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide
CID 17172058
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzamide
CID 4636309
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
2-chloro-5-[(4-nitrobenzoyl)amino]benzoate
CID 7473349
N-(3-amino-4-fluorophenyl)-4-nitrobenzamide
CID 63257606
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(3-bromo-5-methylphenyl)-4-nitrobenzamide
CID 104938740

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide (CID 5207304) is 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide is O=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1C2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide?
The InChIKey is JKTPTGKTNJOEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O8/c33-25-22-12-6-18(30-28(36)16-3-9-20(10-4-16)32(39)40)14-24(22)26(34)21-11-5-17(13-23(21)25)29-27(35)15-1-7-19(8-2-15)31(37)38/h1-14H,(H,29,35)(H,30,36).
What are the key properties of 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide?
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide has a molecular weight of 536.46 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide is sourced from PubChem (CID 5207304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).