N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide

C13H16N4O6 — CID 91055481

IUPACN-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
SMILESNC(=O)CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O6/c14-12(18)4-2-1-3-7-15-13(19)10-8-9(16(20)21)5-6-11(10)17(22)23/h5-6,8H,1-4,7H2,(H2,14,18)(H,15,19)
InChIKeyIUPANCLENUCQJZ-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.28
Rot. Bonds9

About N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide

N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide (PubChem CID 91055481) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
PubChem CID91055481
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC NameN-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
SMILESNC(=O)CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O6/c14-12(18)4-2-1-3-7-15-13(19)10-8-9(16(20)21)5-6-11(10)17(22)23/h5-6,8H,1-4,7H2,(H2,14,18)(H,15,19)
InChIKeyIUPANCLENUCQJZ-UHFFFAOYSA-N
XLogP1.28
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103790827
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166
N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
CID 106241069
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide?
The IUPAC name of N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide (CID 91055481) is N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide.
What is the SMILES notation for N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide?
The canonical SMILES for N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide is NC(=O)CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide?
The InChIKey is IUPANCLENUCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6/c14-12(18)4-2-1-3-7-15-13(19)10-8-9(16(20)21)5-6-11(10)17(22)23/h5-6,8H,1-4,7H2,(H2,14,18)(H,15,19).
What are the key properties of N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide?
N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide has a molecular weight of 324.29 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide is sourced from PubChem (CID 91055481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).