4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide

C23H16N2O7 — CID 57026988

IUPAC4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(-c3ccc(C(=O)N[N+](=O)[O-])cc3)cc1C2=O
InChIInChI=1S/C23H16N2O7/c1-31-17-5-3-4-15-19(17)22(27)20-16(21(15)26)10-14(11-18(20)32-2)12-6-8-13(9-7-12)23(28)24-25(29)30/h3-11H,1-2H3,(H,24,28)
InChIKeyGOVPFAAPRBLSSD-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.07
Rot. Bonds5

About 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide

4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide (PubChem CID 57026988) has the molecular formula C23H16N2O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide.

Molecular Properties

Compound Name4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide
PubChem CID57026988
Molecular FormulaC23H16N2O7
Molecular Weight432.39 g/mol
Exact Mass432.10
IUPAC Name4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(-c3ccc(C(=O)N[N+](=O)[O-])cc3)cc1C2=O
InChIInChI=1S/C23H16N2O7/c1-31-17-5-3-4-15-19(17)22(27)20-16(21(15)26)10-14(11-18(20)32-2)12-6-8-13(9-7-12)23(28)24-25(29)30/h3-11H,1-2H3,(H,24,28)
InChIKeyGOVPFAAPRBLSSD-UHFFFAOYSA-N
XLogP3.07
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.07
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate
CID 57034588
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
5-methoxy-9,10-dioxoanthracene-2-carboxamide
CID 169240451
2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide
CID 146171498
4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
CID 72944134
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
1,5-dimethoxyfluoren-9-one
CID 19594782
1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione
CID 18996974
3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
CID 155664851
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione
CID 10066319

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide?
The IUPAC name of 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide (CID 57026988) is 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide.
What is the SMILES notation for 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide?
The canonical SMILES for 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide is COc1cccc2c1C(=O)c1c(OC)cc(-c3ccc(C(=O)N[N+](=O)[O-])cc3)cc1C2=O.
What is the InChIKey of 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide?
The InChIKey is GOVPFAAPRBLSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O7/c1-31-17-5-3-4-15-19(17)22(27)20-16(21(15)26)10-14(11-18(20)32-2)12-6-8-13(9-7-12)23(28)24-25(29)30/h3-11H,1-2H3,(H,24,28).
What are the key properties of 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide?
4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide has a molecular weight of 432.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide is sourced from PubChem (CID 57026988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).