4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide

C17H15ClN4O6 — CID 17220891

IUPAC4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN4O6/c18-13-3-1-11(9-15(13)22(26)27)17(23)19-14-4-2-12(21(24)25)10-16(14)20-5-7-28-8-6-20/h1-4,9-10H,5-8H2,(H,19,23)
InChIKeyHKMHRVRFSZDRQM-UHFFFAOYSA-N
MW406.78 g/mol
LogP3.25
Rot. Bonds5

About 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide

4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide (PubChem CID 17220891) has the molecular formula C17H15ClN4O6 and a molecular weight of 406.78 g/mol. Its IUPAC name is 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
PubChem CID17220891
Molecular FormulaC17H15ClN4O6
Molecular Weight406.78 g/mol
Exact Mass406.07
IUPAC Name4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN4O6/c18-13-3-1-11(9-15(13)22(26)27)17(23)19-14-4-2-12(21(24)25)10-16(14)20-5-7-28-8-6-20/h1-4,9-10H,5-8H2,(H,19,23)
InChIKeyHKMHRVRFSZDRQM-UHFFFAOYSA-N
XLogP3.25
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide
CID 4824096
N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
3-chloro-4-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220829
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220839
N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220890
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220849
N-(2-morpholin-4-yl-4-nitrophenyl)-4-propan-2-yloxybenzamide
CID 17220867
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
4-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 4933099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide (CID 17220891) is 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide is O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide?
The InChIKey is HKMHRVRFSZDRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O6/c18-13-3-1-11(9-15(13)22(26)27)17(23)19-14-4-2-12(21(24)25)10-16(14)20-5-7-28-8-6-20/h1-4,9-10H,5-8H2,(H,19,23).
What are the key properties of 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide?
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide has a molecular weight of 406.78 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide is sourced from PubChem (CID 17220891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).