2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide

C12H14BrNO2 — CID 2296583

IUPAC2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C12H14BrNO2/c1-3-6-14-12(15)8-16-11-5-4-10(13)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,14,15)
InChIKeyNRNXIVLWOPFACB-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.44
Rot. Bonds5

About 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide

2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide (PubChem CID 2296583) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide
PubChem CID2296583
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C12H14BrNO2/c1-3-6-14-12(15)8-16-11-5-4-10(13)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,14,15)
InChIKeyNRNXIVLWOPFACB-UHFFFAOYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide (CID 2296583) is 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccc(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide?
The InChIKey is NRNXIVLWOPFACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-6-14-12(15)8-16-11-5-4-10(13)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,14,15).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide?
2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide has a molecular weight of 284.15 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-prop-2-enylacetamide is sourced from PubChem (CID 2296583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).