N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide

C14H20N2O6 — CID 5272621

IUPACN-heptyl-2,4,6-trihydroxy-3-nitrobenzamide
SMILESCCCCCCCNC(=O)c1c(O)cc(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C14H20N2O6/c1-2-3-4-5-6-7-15-14(20)11-9(17)8-10(18)12(13(11)19)16(21)22/h8,17-19H,2-7H2,1H3,(H,15,20)
InChIKeyFGJFDIRQFRXVHU-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.41
Rot. Bonds8

About N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide

N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide (PubChem CID 5272621) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-heptyl-2,4,6-trihydroxy-3-nitrobenzamide
PubChem CID5272621
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC NameN-heptyl-2,4,6-trihydroxy-3-nitrobenzamide
SMILESCCCCCCCNC(=O)c1c(O)cc(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C14H20N2O6/c1-2-3-4-5-6-7-15-14(20)11-9(17)8-10(18)12(13(11)19)16(21)22/h8,17-19H,2-7H2,1H3,(H,15,20)
InChIKeyFGJFDIRQFRXVHU-UHFFFAOYSA-N
XLogP2.41
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.41
H-Bond Donors ≤ 54
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-hexyl-2,4,6-trihydroxybenzamide
CID 14837586
2,4,6-trihydroxy-N-methyl-3-nitrobenzamide
CID 14651676
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide
CID 67947926
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449

Frequently Asked Questions

What is the IUPAC name of N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide?
The IUPAC name of N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide (CID 5272621) is N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide.
What is the SMILES notation for N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide?
The canonical SMILES for N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide is CCCCCCCNC(=O)c1c(O)cc(O)c([N+](=O)[O-])c1O.
What is the InChIKey of N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide?
The InChIKey is FGJFDIRQFRXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-2-3-4-5-6-7-15-14(20)11-9(17)8-10(18)12(13(11)19)16(21)22/h8,17-19H,2-7H2,1H3,(H,15,20).
What are the key properties of N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide?
N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide has a molecular weight of 312.32 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide is sourced from PubChem (CID 5272621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).