N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide

C21H12N2O5 — CID 3422751

IUPACN-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H12N2O5/c24-19-15-3-1-2-4-16(15)20(25)18-11-13(7-10-17(18)19)22-21(26)12-5-8-14(9-6-12)23(27)28/h1-11H,(H,22,26)
InChIKeyNHUIBDGUZYKBPL-UHFFFAOYSA-N
MW372.34 g/mol
LogP3.62
Rot. Bonds3

About N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide

N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide (PubChem CID 3422751) has the molecular formula C21H12N2O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
PubChem CID3422751
Molecular FormulaC21H12N2O5
Molecular Weight372.34 g/mol
Exact Mass372.07
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H12N2O5/c24-19-15-3-1-2-4-16(15)20(25)18-11-13(7-10-17(18)19)22-21(26)12-5-8-14(9-6-12)23(27)28/h1-11H,(H,22,26)
InChIKeyNHUIBDGUZYKBPL-UHFFFAOYSA-N
XLogP3.62
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide
CID 17172058
N-[(4-nitrophenyl)methyl]-9-oxofluorene-2-carboxamide
CID 55900128
1-hydroxy-N-(4-nitrophenyl)-3-oxoindene-2-carboxamide
CID 54689424
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzamide
CID 4636309

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide (CID 3422751) is N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide is O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide?
The InChIKey is NHUIBDGUZYKBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O5/c24-19-15-3-1-2-4-16(15)20(25)18-11-13(7-10-17(18)19)22-21(26)12-5-8-14(9-6-12)23(27)28/h1-11H,(H,22,26).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide?
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide has a molecular weight of 372.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 3422751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).