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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Related Compounds

2-bromo-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130505200
2-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130164935
3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid
CID 113235529
3-bromo-N-(8-oxabicyclo[3.2.1]octan-2-yl)prop-2-ynamide
CID 130802888
2-amino-4-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)butanamide
CID 114267337
2-chloro-6-hydrazinyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-4-carboxamide
CID 114267435
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
(2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide
CID 98847708
2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113235526
(1R,2R,4R)-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129435254
1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea
CID 129432983
7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
CID 156806173

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).