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

C17H16BrNO2 — CID 60811453

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2Cc3ccccc32)cc1Br
InChIInChI=1S/C17H16BrNO2/c1-21-16-7-6-12(9-15(16)18)17(20)19-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10H2,1H3,(H,19,20)
InChIKeyZLHHVPCSLWDHCG-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.53
Rot. Bonds4

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide (PubChem CID 60811453) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide
PubChem CID60811453
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2Cc3ccccc32)cc1Br
InChIInChI=1S/C17H16BrNO2/c1-21-16-7-6-12(9-15(16)18)17(20)19-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10H2,1H3,(H,19,20)
InChIKeyZLHHVPCSLWDHCG-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
CID 115770192
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-chlorobenzamide
CID 81307342
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzamide
CID 103280557
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methoxybenzamide
CID 61111294
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-butoxybenzamide
CID 51960739
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-4-methoxybenzamide
CID 62952153
3-bromo-N-[(2-chlorocyclohexyl)methyl]-4-methoxybenzamide
CID 114301502
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-4-chlorobenzamide
CID 103764250
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide (CID 60811453) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)NCC2Cc3ccccc32)cc1Br.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide?
The InChIKey is ZLHHVPCSLWDHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-21-16-7-6-12(9-15(16)18)17(20)19-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10H2,1H3,(H,19,20).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide has a molecular weight of 346.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 60811453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).