2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide

C11H8BrCl2NO2 — CID 106544762

IUPAC2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C11H8BrCl2NO2/c1-2-3-15-11(16)6-17-10-5-8(13)7(12)4-9(10)14/h1,4-5H,3,6H2,(H,15,16)
InChIKeyZJJWTGCXTOBBCS-UHFFFAOYSA-N
MW337.00 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide

2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide (PubChem CID 106544762) has the molecular formula C11H8BrCl2NO2 and a molecular weight of 337.00 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
PubChem CID106544762
Molecular FormulaC11H8BrCl2NO2
Molecular Weight337.00 g/mol
Exact Mass334.91
IUPAC Name2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C11H8BrCl2NO2/c1-2-3-15-11(16)6-17-10-5-8(13)7(12)4-9(10)14/h1,4-5H,3,6H2,(H,15,16)
InChIKeyZJJWTGCXTOBBCS-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.00
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107738952
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8846348
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
CID 102975254
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 43622673
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
CID 60879263
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide
CID 114321651
2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylacetamide
CID 55068634
2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid
CID 107654981

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide (CID 106544762) is 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide?
The InChIKey is ZJJWTGCXTOBBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrCl2NO2/c1-2-3-15-11(16)6-17-10-5-8(13)7(12)4-9(10)14/h1,4-5H,3,6H2,(H,15,16).
What are the key properties of 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide?
2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide has a molecular weight of 337.00 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide is sourced from PubChem (CID 106544762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).