N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide

C21H11ClN2O5 — CID 3126039

IUPACN-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1ccc(Cl)cc1)c2[N+](=O)[O-]
InChIInChI=1S/C21H11ClN2O5/c22-11-5-7-12(8-6-11)23-21(27)16-10-9-15-17(18(16)24(28)29)20(26)14-4-2-1-3-13(14)19(15)25/h1-10H,(H,23,27)
InChIKeyXAADIVLSULYPSM-UHFFFAOYSA-N
MW406.78 g/mol
LogP4.28
Rot. Bonds3

About N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide

N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide (PubChem CID 3126039) has the molecular formula C21H11ClN2O5 and a molecular weight of 406.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
PubChem CID3126039
Molecular FormulaC21H11ClN2O5
Molecular Weight406.78 g/mol
Exact Mass406.04
IUPAC NameN-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1ccc(Cl)cc1)c2[N+](=O)[O-]
InChIInChI=1S/C21H11ClN2O5/c22-11-5-7-12(8-6-11)23-21(27)16-10-9-15-17(18(16)24(28)29)20(26)14-4-2-1-3-13(14)19(15)25/h1-10H,(H,23,27)
InChIKeyXAADIVLSULYPSM-UHFFFAOYSA-N
XLogP4.28
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 54.28
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-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4919049
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4917485
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
CID 3908606
N-(4-chlorophenyl)-9-oxofluorene-2-carboxamide
CID 42064363
N-(4-chlorophenyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549451
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate
CID 42583993
N-(4-chlorophenyl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaene-12-carboxamide
CID 1115342
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55567783
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide (CID 3126039) is N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide is O=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1ccc(Cl)cc1)c2[N+](=O)[O-].
What is the InChIKey of N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is XAADIVLSULYPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN2O5/c22-11-5-7-12(8-6-11)23-21(27)16-10-9-15-17(18(16)24(28)29)20(26)14-4-2-1-3-13(14)19(15)25/h1-10H,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 406.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 3126039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).