3,5-dinitro-N-undecylbenzamide

C18H27N3O5 — CID 5056221

IUPAC3,5-dinitro-N-undecylbenzamide
SMILESCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O5/c1-2-3-4-5-6-7-8-9-10-11-19-18(22)15-12-16(20(23)24)14-17(13-15)21(25)26/h12-14H,2-11H2,1H3,(H,19,22)
InChIKeyJZQHIAASGXPPRV-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.76
Rot. Bonds13

About 3,5-dinitro-N-undecylbenzamide

3,5-dinitro-N-undecylbenzamide (PubChem CID 5056221) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3,5-dinitro-N-undecylbenzamide.

Molecular Properties

Compound Name3,5-dinitro-N-undecylbenzamide
PubChem CID5056221
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name3,5-dinitro-N-undecylbenzamide
SMILESCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O5/c1-2-3-4-5-6-7-8-9-10-11-19-18(22)15-12-16(20(23)24)14-17(13-15)21(25)26/h12-14H,2-11H2,1H3,(H,19,22)
InChIKeyJZQHIAASGXPPRV-UHFFFAOYSA-N
XLogP4.76
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.76
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

N-dodecyl-3,5-dinitrobenzamide
CID 3416063
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 3,5-dinitro-N-undecylbenzamide?
The IUPAC name of 3,5-dinitro-N-undecylbenzamide (CID 5056221) is 3,5-dinitro-N-undecylbenzamide.
What is the SMILES notation for 3,5-dinitro-N-undecylbenzamide?
The canonical SMILES for 3,5-dinitro-N-undecylbenzamide is CCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-undecylbenzamide?
The InChIKey is JZQHIAASGXPPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-2-3-4-5-6-7-8-9-10-11-19-18(22)15-12-16(20(23)24)14-17(13-15)21(25)26/h12-14H,2-11H2,1H3,(H,19,22).
What are the key properties of 3,5-dinitro-N-undecylbenzamide?
3,5-dinitro-N-undecylbenzamide has a molecular weight of 365.43 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-undecylbenzamide is sourced from PubChem (CID 5056221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).