2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide

C12H10BrNO3 — CID 9006975

IUPAC2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(Br)cc1C=O
InChIInChI=1S/C12H10BrNO3/c1-2-5-14-12(16)8-17-11-4-3-10(13)6-9(11)7-15/h1,3-4,6-7H,5,8H2,(H,14,16)
InChIKeyZODROIFZHOXJEG-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.39
Rot. Bonds5

About 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide

2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide (PubChem CID 9006975) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
PubChem CID9006975
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(Br)cc1C=O
InChIInChI=1S/C12H10BrNO3/c1-2-5-14-12(16)8-17-11-4-3-10(13)6-9(11)7-15/h1,3-4,6-7H,5,8H2,(H,14,16)
InChIKeyZODROIFZHOXJEG-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylacetamide
CID 55068634
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide
CID 62369865
2-(4-bromo-2-formylphenoxy)-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 27874519
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 102948707
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
CID 47406501
2-(4-bromo-2-formylphenoxy)-N-(tert-butylcarbamoyl)acetamide
CID 7819916
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
2-(4-bromo-2-formylphenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7820162
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
2-(4-bromo-2-formylphenoxy)-N-(3,5-dichlorophenyl)acetamide
CID 17202094
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide (CID 9006975) is 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide is C#CCNC(=O)COc1ccc(Br)cc1C=O.
What is the InChIKey of 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide?
The InChIKey is ZODROIFZHOXJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-5-14-12(16)8-17-11-4-3-10(13)6-9(11)7-15/h1,3-4,6-7H,5,8H2,(H,14,16).
What are the key properties of 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide?
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide has a molecular weight of 296.12 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide is sourced from PubChem (CID 9006975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).