N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide

C17H16BrNO — CID 115770192

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2Cc3ccccc32)ccc1Br
InChIInChI=1S/C17H16BrNO/c1-11-8-13(6-7-16(11)18)17(20)19-10-14-9-12-4-2-3-5-15(12)14/h2-8,14H,9-10H2,1H3,(H,19,20)
InChIKeyYQUVJPAIBDOUGH-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.83
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide (PubChem CID 115770192) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
PubChem CID115770192
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2Cc3ccccc32)ccc1Br
InChIInChI=1S/C17H16BrNO/c1-11-8-13(6-7-16(11)18)17(20)19-10-14-9-12-4-2-3-5-15(12)14/h2-8,14H,9-10H2,1H3,(H,19,20)
InChIKeyYQUVJPAIBDOUGH-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-chlorobenzamide
CID 81307342
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide
CID 60811453
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-4-chlorobenzamide
CID 103764250
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-butoxybenzamide
CID 51960739
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide
CID 79719160
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
4-bromo-N-[(2-fluorophenyl)methyl]-3-methylbenzamide
CID 113396747
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide
CID 99807446

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide (CID 115770192) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide is Cc1cc(C(=O)NCC2Cc3ccccc32)ccc1Br.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide?
The InChIKey is YQUVJPAIBDOUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-11-8-13(6-7-16(11)18)17(20)19-10-14-9-12-4-2-3-5-15(12)14/h2-8,14H,9-10H2,1H3,(H,19,20).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide has a molecular weight of 330.23 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide is sourced from PubChem (CID 115770192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).