2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide

C12H11Br2NO3 — CID 107738952

IUPAC2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(Br)cc(CO)cc1Br
InChIInChI=1S/C12H11Br2NO3/c1-2-3-15-11(17)7-18-12-9(13)4-8(6-16)5-10(12)14/h1,4-5,16H,3,6-7H2,(H,15,17)
InChIKeyUECMTGIRYSOMDR-UHFFFAOYSA-N
MW377.03 g/mol
LogP1.83
Rot. Bonds5

About 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide

2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide (PubChem CID 107738952) has the molecular formula C12H11Br2NO3 and a molecular weight of 377.03 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
PubChem CID107738952
Molecular FormulaC12H11Br2NO3
Molecular Weight377.03 g/mol
Exact Mass374.91
IUPAC Name2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(Br)cc(CO)cc1Br
InChIInChI=1S/C12H11Br2NO3/c1-2-3-15-11(17)7-18-12-9(13)4-8(6-16)5-10(12)14/h1,4-5,16H,3,6-7H2,(H,15,17)
InChIKeyUECMTGIRYSOMDR-UHFFFAOYSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.03
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 43622673
2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]-N-prop-2-ynylacetamide
CID 60906076
2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
CID 106544762
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
CID 112620979
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
(3,5-dibromo-4-prop-2-ynoxyphenyl)methanol
CID 107738820
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-pentan-2-ylacetamide
CID 107738905
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide
CID 54931313
2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 43627207
2-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 79891340

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide (CID 107738952) is 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1c(Br)cc(CO)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is UECMTGIRYSOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO3/c1-2-3-15-11(17)7-18-12-9(13)4-8(6-16)5-10(12)14/h1,4-5,16H,3,6-7H2,(H,15,17).
What are the key properties of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide?
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 377.03 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 107738952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).