N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide

C13H15FN2O3 — CID 115687037

IUPACN-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
SMILESO=C(NCCC1CCC1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O3/c14-10-4-5-12(16(18)19)11(8-10)13(17)15-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,15,17)
InChIKeyODNIPMCEEXSNOR-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.65
Rot. Bonds5

About N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide

N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide (PubChem CID 115687037) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
PubChem CID115687037
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC NameN-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
SMILESO=C(NCCC1CCC1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O3/c14-10-4-5-12(16(18)19)11(8-10)13(17)15-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,15,17)
InChIKeyODNIPMCEEXSNOR-UHFFFAOYSA-N
XLogP2.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclopentylethyl)-5-(methylamino)-2-nitrobenzamide
CID 62180578
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5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
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5-fluoro-2-nitro-N-pent-4-ynylbenzamide
CID 113245104
N-(cyclobutylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 107398303
5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557437
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
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N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
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CID 62667750

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide (CID 115687037) is N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide is O=C(NCCC1CCC1)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide?
The InChIKey is ODNIPMCEEXSNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-10-4-5-12(16(18)19)11(8-10)13(17)15-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,15,17).
What are the key properties of N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide?
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide has a molecular weight of 266.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 115687037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).