3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide

C10H12BrNO2 — CID 130618601

IUPAC3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide
SMILESO=C(C#CBr)NCC1CC2CCC1O2
InChIInChI=1S/C10H12BrNO2/c11-4-3-10(13)12-6-7-5-8-1-2-9(7)14-8/h7-9H,1-2,5-6H2,(H,12,13)
InChIKeyVJYHILNHJYPQBN-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.03
Rot. Bonds2

About 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide

3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide (PubChem CID 130618601) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide
PubChem CID130618601
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide
SMILESO=C(C#CBr)NCC1CC2CCC1O2
InChIInChI=1S/C10H12BrNO2/c11-4-3-10(13)12-6-7-5-8-1-2-9(7)14-8/h7-9H,1-2,5-6H2,(H,12,13)
InChIKeyVJYHILNHJYPQBN-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide (CID 130618601) is 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide is O=C(C#CBr)NCC1CC2CCC1O2.
What is the InChIKey of 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide?
The InChIKey is VJYHILNHJYPQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-4-3-10(13)12-6-7-5-8-1-2-9(7)14-8/h7-9H,1-2,5-6H2,(H,12,13).
What are the key properties of 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide?
3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide has a molecular weight of 258.11 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide is sourced from PubChem (CID 130618601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).