N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide

C22H24N6O10 — CID 4596200

IUPACN-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
SMILESO=C(NCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O10/c29-21(15-9-17(25(31)32)13-18(10-15)26(33)34)23-7-5-3-1-2-4-6-8-24-22(30)16-11-19(27(35)36)14-20(12-16)28(37)38/h9-14H,1-8H2,(H,23,29)(H,24,30)
InChIKeyDFPXBUYMDUNTDL-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.82
Rot. Bonds15

About N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide

N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide (PubChem CID 4596200) has the molecular formula C22H24N6O10 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
PubChem CID4596200
Molecular FormulaC22H24N6O10
Molecular Weight532.47 g/mol
Exact Mass532.16
IUPAC NameN-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
SMILESO=C(NCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O10/c29-21(15-9-17(25(31)32)13-18(10-15)26(33)34)23-7-5-3-1-2-4-6-8-24-22(30)16-11-19(27(35)36)14-20(12-16)28(37)38/h9-14H,1-8H2,(H,23,29)(H,24,30)
InChIKeyDFPXBUYMDUNTDL-UHFFFAOYSA-N
XLogP3.82
TPSA230.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.82
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-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
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
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854

Frequently Asked Questions

What is the IUPAC name of N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide (CID 4596200) is N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide is O=C(NCCCCCCCCNC(=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-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide?
The InChIKey is DFPXBUYMDUNTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O10/c29-21(15-9-17(25(31)32)13-18(10-15)26(33)34)23-7-5-3-1-2-4-6-8-24-22(30)16-11-19(27(35)36)14-20(12-16)28(37)38/h9-14H,1-8H2,(H,23,29)(H,24,30).
What are the key properties of N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide?
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide has a molecular weight of 532.47 g/mol, XLogP of 3.82, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4596200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).