N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide

C16H12N6O10 — CID 4600343

IUPACN-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O10/c23-15(9-3-11(19(25)26)7-12(4-9)20(27)28)17-1-2-18-16(24)10-5-13(21(29)30)8-14(6-10)22(31)32/h3-8H,1-2H2,(H,17,23)(H,18,24)
InChIKeyXQGYWUXUCHFKRN-UHFFFAOYSA-N
MW448.30 g/mol
LogP1.48
Rot. Bonds9

About N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide

N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide (PubChem CID 4600343) has the molecular formula C16H12N6O10 and a molecular weight of 448.30 g/mol. Its IUPAC name is N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
PubChem CID4600343
Molecular FormulaC16H12N6O10
Molecular Weight448.30 g/mol
Exact Mass448.06
IUPAC NameN-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O10/c23-15(9-3-11(19(25)26)7-12(4-9)20(27)28)17-1-2-18-16(24)10-5-13(21(29)30)8-14(6-10)22(31)32/h3-8H,1-2H2,(H,17,23)(H,18,24)
InChIKeyXQGYWUXUCHFKRN-UHFFFAOYSA-N
XLogP1.48
TPSA230.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide
CID 119504304
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
CID 88840720
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide
CID 88839893

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide (CID 4600343) is N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide is O=C(NCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide?
The InChIKey is XQGYWUXUCHFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O10/c23-15(9-3-11(19(25)26)7-12(4-9)20(27)28)17-1-2-18-16(24)10-5-13(21(29)30)8-14(6-10)22(31)32/h3-8H,1-2H2,(H,17,23)(H,18,24).
What are the key properties of N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide?
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide has a molecular weight of 448.30 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4600343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).