3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide

C8H10BrNO3 — CID 130658361

IUPAC3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide
SMILESO=C(C#CBr)NCC1COCCO1
InChIInChI=1S/C8H10BrNO3/c9-2-1-8(11)10-5-7-6-12-3-4-13-7/h7H,3-6H2,(H,10,11)
InChIKeyAUOQMMYRQAUJDR-UHFFFAOYSA-N
MW248.08 g/mol
LogP-0.13
Rot. Bonds2

About 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide

3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide (PubChem CID 130658361) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide
PubChem CID130658361
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Name3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide
SMILESO=C(C#CBr)NCC1COCCO1
InChIInChI=1S/C8H10BrNO3/c9-2-1-8(11)10-5-7-6-12-3-4-13-7/h7H,3-6H2,(H,10,11)
InChIKeyAUOQMMYRQAUJDR-UHFFFAOYSA-N
XLogP-0.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
CID 61208436
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-2-oxoacetamide
CID 61023976
5-(1,4-dioxan-2-ylmethylamino)-5-oxopentanoic acid
CID 61023561
1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea
CID 75363873
2-amino-N-(1,4-dioxan-2-ylmethyl)-2-methylpropanamide
CID 61266429
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate
CID 58922130
N-(1,4-dioxan-2-ylmethyl)hydroxylamine
CID 88551230
N-(1,4-dioxan-2-ylmethyl)-2-methyl-2-(methylamino)propanamide
CID 62847455
3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide
CID 130700315
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid
CID 58922113
N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide
CID 54908307
3-amino-N-(1,4-dioxan-2-ylmethyl)-3-methylbutanamide
CID 64676747

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide (CID 130658361) is 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide is O=C(C#CBr)NCC1COCCO1.
What is the InChIKey of 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide?
The InChIKey is AUOQMMYRQAUJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c9-2-1-8(11)10-5-7-6-12-3-4-13-7/h7H,3-6H2,(H,10,11).
What are the key properties of 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide?
3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide has a molecular weight of 248.08 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide is sourced from PubChem (CID 130658361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).