N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide

C21H10Cl2N2O5 — CID 3084759

IUPACN-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide
SMILESO=C(Nc1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H10Cl2N2O5/c22-13-8-9-14(23)18-17(13)19(26)12-2-1-3-15(16(12)20(18)27)24-21(28)10-4-6-11(7-5-10)25(29)30/h1-9H,(H,24,28)
InChIKeyRCTODXKEYLZWSP-UHFFFAOYSA-N
MW441.23 g/mol
LogP4.93
Rot. Bonds3

About N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide

N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide (PubChem CID 3084759) has the molecular formula C21H10Cl2N2O5 and a molecular weight of 441.23 g/mol. Its IUPAC name is N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide
PubChem CID3084759
Molecular FormulaC21H10Cl2N2O5
Molecular Weight441.23 g/mol
Exact Mass440.00
IUPAC NameN-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide
SMILESO=C(Nc1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H10Cl2N2O5/c22-13-8-9-14(23)18-17(13)19(26)12-2-1-3-15(16(12)20(18)27)24-21(28)10-4-6-11(7-5-10)25(29)30/h1-9H,(H,24,28)
InChIKeyRCTODXKEYLZWSP-UHFFFAOYSA-N
XLogP4.93
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 54.93
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

N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide
CID 23904747
N-(8-benzamido-9,10-dioxoanthracen-1-yl)benzamide
CID 2839734
N-(5-bromo-2-chlorophenyl)-4-nitrobenzamide
CID 62908932
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192
N-(5-acetamido-2-chlorophenyl)-4-nitrobenzamide
CID 47064408
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide
CID 3993639
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390

Frequently Asked Questions

What is the IUPAC name of N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide?
The IUPAC name of N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide (CID 3084759) is N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide?
The canonical SMILES for N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide is O=C(Nc1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide?
The InChIKey is RCTODXKEYLZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2N2O5/c22-13-8-9-14(23)18-17(13)19(26)12-2-1-3-15(16(12)20(18)27)24-21(28)10-4-6-11(7-5-10)25(29)30/h1-9H,(H,24,28).
What are the key properties of N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide?
N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide has a molecular weight of 441.23 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide is sourced from PubChem (CID 3084759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).