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

C17H14N6O10 — CID 4148153

IUPACN-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
SMILESO=C(NCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O10/c24-16(10-4-12(20(26)27)8-13(5-10)21(28)29)18-2-1-3-19-17(25)11-6-14(22(30)31)9-15(7-11)23(32)33/h4-9H,1-3H2,(H,18,24)(H,19,25)
InChIKeyFSYHGEOBLUVQAV-UHFFFAOYSA-N
MW462.33 g/mol
LogP1.87
Rot. Bonds10

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

N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide (PubChem CID 4148153) has the molecular formula C17H14N6O10 and a molecular weight of 462.33 g/mol. Its IUPAC name is N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
PubChem CID4148153
Molecular FormulaC17H14N6O10
Molecular Weight462.33 g/mol
Exact Mass462.08
IUPAC NameN-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
SMILESO=C(NCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O10/c24-16(10-4-12(20(26)27)8-13(5-10)21(28)29)18-2-1-3-19-17(25)11-6-14(22(30)31)9-15(7-11)23(32)33/h4-9H,1-3H2,(H,18,24)(H,19,25)
InChIKeyFSYHGEOBLUVQAV-UHFFFAOYSA-N
XLogP1.87
TPSA230.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 51.87
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-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
CID 88840720
N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide
CID 44585320
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide (CID 4148153) is N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide is O=C(NCCCNC(=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-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide?
The InChIKey is FSYHGEOBLUVQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O10/c24-16(10-4-12(20(26)27)8-13(5-10)21(28)29)18-2-1-3-19-17(25)11-6-14(22(30)31)9-15(7-11)23(32)33/h4-9H,1-3H2,(H,18,24)(H,19,25).
What are the key properties of N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide?
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide has a molecular weight of 462.33 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4148153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).