2-bromo-N-(4-cyanooxan-4-yl)benzamide

C13H13BrN2O2 — CID 82308733

IUPAC2-bromo-N-(4-cyanooxan-4-yl)benzamide
SMILESN#CC1(NC(=O)c2ccccc2Br)CCOCC1
InChIInChI=1S/C13H13BrN2O2/c14-11-4-2-1-3-10(11)12(17)16-13(9-15)5-7-18-8-6-13/h1-4H,5-8H2,(H,16,17)
InChIKeyMLBPVQRHAMOYCM-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.25
Rot. Bonds2

About 2-bromo-N-(4-cyanooxan-4-yl)benzamide

2-bromo-N-(4-cyanooxan-4-yl)benzamide (PubChem CID 82308733) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-bromo-N-(4-cyanooxan-4-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(4-cyanooxan-4-yl)benzamide
PubChem CID82308733
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-bromo-N-(4-cyanooxan-4-yl)benzamide
SMILESN#CC1(NC(=O)c2ccccc2Br)CCOCC1
InChIInChI=1S/C13H13BrN2O2/c14-11-4-2-1-3-10(11)12(17)16-13(9-15)5-7-18-8-6-13/h1-4H,5-8H2,(H,16,17)
InChIKeyMLBPVQRHAMOYCM-UHFFFAOYSA-N
XLogP2.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
5-bromo-N-(4-cyanooxan-4-yl)thiophene-2-carboxamide
CID 56791272
3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
CID 106547595
2-amino-N-(1-cyanocyclohexyl)benzamide
CID 110474346
1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide
CID 52951378
3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide
CID 107951120
N-(4-cyanooxan-4-yl)-3-phenyl-1,2-thiazole-5-carboxamide
CID 127391595
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930
(3S)-N-(4-cyanooxan-4-yl)-3-phenylpentanamide
CID 95628552
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-cyanooxan-4-yl)benzamide?
The IUPAC name of 2-bromo-N-(4-cyanooxan-4-yl)benzamide (CID 82308733) is 2-bromo-N-(4-cyanooxan-4-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(4-cyanooxan-4-yl)benzamide?
The canonical SMILES for 2-bromo-N-(4-cyanooxan-4-yl)benzamide is N#CC1(NC(=O)c2ccccc2Br)CCOCC1.
What is the InChIKey of 2-bromo-N-(4-cyanooxan-4-yl)benzamide?
The InChIKey is MLBPVQRHAMOYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-11-4-2-1-3-10(11)12(17)16-13(9-15)5-7-18-8-6-13/h1-4H,5-8H2,(H,16,17).
What are the key properties of 2-bromo-N-(4-cyanooxan-4-yl)benzamide?
2-bromo-N-(4-cyanooxan-4-yl)benzamide has a molecular weight of 309.16 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-cyanooxan-4-yl)benzamide is sourced from PubChem (CID 82308733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).