2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide

C13H15BrN2O3S — CID 107271630

IUPAC2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide
SMILESCSC1(CNC(=O)c2cc([N+](=O)[O-])ccc2Br)CCC1
InChIInChI=1S/C13H15BrN2O3S/c1-20-13(5-2-6-13)8-15-12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyYUFOWAMUNFYAAX-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.37
Rot. Bonds5

About 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide

2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide (PubChem CID 107271630) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide
PubChem CID107271630
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide
SMILESCSC1(CNC(=O)c2cc([N+](=O)[O-])ccc2Br)CCC1
InChIInChI=1S/C13H15BrN2O3S/c1-20-13(5-2-6-13)8-15-12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyYUFOWAMUNFYAAX-UHFFFAOYSA-N
XLogP3.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411
2-amino-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridine-3-carboxamide
CID 107299437
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845
2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide
CID 107299298
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-amino-5-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 102977042
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide (CID 107271630) is 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide is CSC1(CNC(=O)c2cc([N+](=O)[O-])ccc2Br)CCC1.
What is the InChIKey of 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide?
The InChIKey is YUFOWAMUNFYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-20-13(5-2-6-13)8-15-12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17).
What are the key properties of 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide?
2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide has a molecular weight of 359.25 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 107271630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).