N-heptyl-2-methyl-3,5-dinitrobenzamide

C15H21N3O5 — CID 3808618

IUPACN-heptyl-2-methyl-3,5-dinitrobenzamide
SMILESCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
InChIInChI=1S/C15H21N3O5/c1-3-4-5-6-7-8-16-15(19)13-9-12(17(20)21)10-14(11(13)2)18(22)23/h9-10H,3-8H2,1-2H3,(H,16,19)
InChIKeyLTKWALVUBJIQHJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.51
Rot. Bonds9

About N-heptyl-2-methyl-3,5-dinitrobenzamide

N-heptyl-2-methyl-3,5-dinitrobenzamide (PubChem CID 3808618) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-heptyl-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-heptyl-2-methyl-3,5-dinitrobenzamide
PubChem CID3808618
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC NameN-heptyl-2-methyl-3,5-dinitrobenzamide
SMILESCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
InChIInChI=1S/C15H21N3O5/c1-3-4-5-6-7-8-16-15(19)13-9-12(17(20)21)10-14(11(13)2)18(22)23/h9-10H,3-8H2,1-2H3,(H,16,19)
InChIKeyLTKWALVUBJIQHJ-UHFFFAOYSA-N
XLogP3.51
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide
CID 4121159
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987

Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-heptyl-2-methyl-3,5-dinitrobenzamide (CID 3808618) is N-heptyl-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-heptyl-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-heptyl-2-methyl-3,5-dinitrobenzamide is CCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C.
What is the InChIKey of N-heptyl-2-methyl-3,5-dinitrobenzamide?
The InChIKey is LTKWALVUBJIQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-3-4-5-6-7-8-16-15(19)13-9-12(17(20)21)10-14(11(13)2)18(22)23/h9-10H,3-8H2,1-2H3,(H,16,19).
What are the key properties of N-heptyl-2-methyl-3,5-dinitrobenzamide?
N-heptyl-2-methyl-3,5-dinitrobenzamide has a molecular weight of 323.35 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 3808618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).