N-dodecyl-3,5-dinitrobenzamide

C19H29N3O5 — CID 3416063

IUPACN-dodecyl-3,5-dinitrobenzamide
SMILESCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H29N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-20-19(23)16-13-17(21(24)25)15-18(14-16)22(26)27/h13-15H,2-12H2,1H3,(H,20,23)
InChIKeyNIKMXDVWVNBVEC-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.15
Rot. Bonds14

About N-dodecyl-3,5-dinitrobenzamide

N-dodecyl-3,5-dinitrobenzamide (PubChem CID 3416063) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-dodecyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-dodecyl-3,5-dinitrobenzamide
PubChem CID3416063
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC NameN-dodecyl-3,5-dinitrobenzamide
SMILESCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H29N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-20-19(23)16-13-17(21(24)25)15-18(14-16)22(26)27/h13-15H,2-12H2,1H3,(H,20,23)
InChIKeyNIKMXDVWVNBVEC-UHFFFAOYSA-N
XLogP5.15
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.15
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

3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-3,5-dinitrobenzamide?
The IUPAC name of N-dodecyl-3,5-dinitrobenzamide (CID 3416063) is N-dodecyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-dodecyl-3,5-dinitrobenzamide?
The canonical SMILES for N-dodecyl-3,5-dinitrobenzamide is CCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-dodecyl-3,5-dinitrobenzamide?
The InChIKey is NIKMXDVWVNBVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-20-19(23)16-13-17(21(24)25)15-18(14-16)22(26)27/h13-15H,2-12H2,1H3,(H,20,23).
What are the key properties of N-dodecyl-3,5-dinitrobenzamide?
N-dodecyl-3,5-dinitrobenzamide has a molecular weight of 379.46 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-3,5-dinitrobenzamide is sourced from PubChem (CID 3416063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).