N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide

C14H16BrNO2 — CID 172646967

IUPACN-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide
SMILESCCOc1ccc(Br)c(C(=O)NC23CC(C2)C3)c1
InChIInChI=1S/C14H16BrNO2/c1-2-18-10-3-4-12(15)11(5-10)13(17)16-14-6-9(7-14)8-14/h3-5,9H,2,6-8H2,1H3,(H,16,17)
InChIKeyUXWXPFIZGWVWRR-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.13
Rot. Bonds4

About N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide

N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide (PubChem CID 172646967) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide
PubChem CID172646967
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide
SMILESCCOc1ccc(Br)c(C(=O)NC23CC(C2)C3)c1
InChIInChI=1S/C14H16BrNO2/c1-2-18-10-3-4-12(15)11(5-10)13(17)16-14-6-9(7-14)8-14/h3-5,9H,2,6-8H2,1H3,(H,16,17)
InChIKeyUXWXPFIZGWVWRR-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide (CID 172646967) is N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide is CCOc1ccc(Br)c(C(=O)NC23CC(C2)C3)c1.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide?
The InChIKey is UXWXPFIZGWVWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-18-10-3-4-12(15)11(5-10)13(17)16-14-6-9(7-14)8-14/h3-5,9H,2,6-8H2,1H3,(H,16,17).
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide?
N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide has a molecular weight of 310.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide is sourced from PubChem (CID 172646967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).