N-(2-bromocycloheptyl)-4-cyanobenzamide

C15H17BrN2O — CID 113395146

IUPACN-(2-bromocycloheptyl)-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NC2CCCCCC2Br)cc1
InChIInChI=1S/C15H17BrN2O/c16-13-4-2-1-3-5-14(13)18-15(19)12-8-6-11(10-17)7-9-12/h6-9,13-14H,1-5H2,(H,18,19)
InChIKeyHSSDUKBGESSVMO-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.38
Rot. Bonds2

About N-(2-bromocycloheptyl)-4-cyanobenzamide

N-(2-bromocycloheptyl)-4-cyanobenzamide (PubChem CID 113395146) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is N-(2-bromocycloheptyl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-(2-bromocycloheptyl)-4-cyanobenzamide
PubChem CID113395146
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC NameN-(2-bromocycloheptyl)-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NC2CCCCCC2Br)cc1
InChIInChI=1S/C15H17BrN2O/c16-13-4-2-1-3-5-14(13)18-15(19)12-8-6-11(10-17)7-9-12/h6-9,13-14H,1-5H2,(H,18,19)
InChIKeyHSSDUKBGESSVMO-UHFFFAOYSA-N
XLogP3.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromocyclohexyl)-4-cyanobenzamide
CID 114311872
N-(2-bromocyclohexyl)-4-(trifluoromethyl)benzamide
CID 114312028
N-[(1R,2R)-2-bromocyclopentyl]benzamide
CID 135010678
4-cyano-N-(2-ethylsulfanylcyclopentyl)benzamide
CID 103727544
N-(2-bromocycloheptyl)-3,5-dihydroxybenzamide
CID 107706124
3-bromo-N-(2-bromocycloheptyl)-4-methylbenzamide
CID 113395139
N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide
CID 31679594
4-cyano-N-(2-methyloxolan-3-yl)benzamide
CID 82729229
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-(2-bromocyclohexyl)-3-hydroxybenzamide
CID 114311869
N-(2-bromocyclohexyl)-3-fluoro-4-methylbenzamide
CID 113275063
2-(4-cyanophenyl)-N-cyclohexyl-2-oxoacetamide
CID 24853690

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocycloheptyl)-4-cyanobenzamide?
The IUPAC name of N-(2-bromocycloheptyl)-4-cyanobenzamide (CID 113395146) is N-(2-bromocycloheptyl)-4-cyanobenzamide.
What is the SMILES notation for N-(2-bromocycloheptyl)-4-cyanobenzamide?
The canonical SMILES for N-(2-bromocycloheptyl)-4-cyanobenzamide is N#Cc1ccc(C(=O)NC2CCCCCC2Br)cc1.
What is the InChIKey of N-(2-bromocycloheptyl)-4-cyanobenzamide?
The InChIKey is HSSDUKBGESSVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c16-13-4-2-1-3-5-14(13)18-15(19)12-8-6-11(10-17)7-9-12/h6-9,13-14H,1-5H2,(H,18,19).
What are the key properties of N-(2-bromocycloheptyl)-4-cyanobenzamide?
N-(2-bromocycloheptyl)-4-cyanobenzamide has a molecular weight of 321.22 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocycloheptyl)-4-cyanobenzamide is sourced from PubChem (CID 113395146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).