N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide

C13H14BrNO — CID 166001396

IUPACN-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC23CC(C2)C3)c1
InChIInChI=1S/C13H14BrNO/c1-8-2-10(4-11(14)3-8)12(16)15-13-5-9(6-13)7-13/h2-4,9H,5-7H2,1H3,(H,15,16)
InChIKeyMOCCUXPVIJNAPY-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.04
Rot. Bonds2

About N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide

N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide (PubChem CID 166001396) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide
PubChem CID166001396
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC23CC(C2)C3)c1
InChIInChI=1S/C13H14BrNO/c1-8-2-10(4-11(14)3-8)12(16)15-13-5-9(6-13)7-13/h2-4,9H,5-7H2,1H3,(H,15,16)
InChIKeyMOCCUXPVIJNAPY-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide
CID 172646989
N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-methylbenzamide
CID 172646961
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
CID 104851555
3-bromo-5-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 104851725
3-bromo-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 104851794
N-(4-aminocyclohexyl)-3-bromo-5-methylbenzamide
CID 104850911
3-bromo-N-[(1S,2R)-2-hydroxycyclopentyl]-5-methylbenzamide
CID 99636900
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-5-methyl-N-(2-oxopropyl)benzamide
CID 104851607
3-bromo-N-(4-ethylcyclohexyl)-5-methylbenzamide
CID 113460730
3-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylbenzamide
CID 113461092
3-bromo-5-methyl-N-[(2R,3R)-2-methyloxolan-3-yl]benzamide
CID 99606496

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide (CID 166001396) is N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NC23CC(C2)C3)c1.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide?
The InChIKey is MOCCUXPVIJNAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-8-2-10(4-11(14)3-8)12(16)15-13-5-9(6-13)7-13/h2-4,9H,5-7H2,1H3,(H,15,16).
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide?
N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide has a molecular weight of 280.16 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide is sourced from PubChem (CID 166001396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).