2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide

C13H16BrNO3 — CID 9207575

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-4-5-15-13(16)7-9-6-11(17-2)12(18-3)8-10(9)14/h4,6,8H,1,5,7H2,2-3H3,(H,15,16)
InChIKeyFYRXIZVVHDSBNV-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.31
Rot. Bonds6

About 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide

2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide (PubChem CID 9207575) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide
PubChem CID9207575
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-4-5-15-13(16)7-9-6-11(17-2)12(18-3)8-10(9)14/h4,6,8H,1,5,7H2,2-3H3,(H,15,16)
InChIKeyFYRXIZVVHDSBNV-UHFFFAOYSA-N
XLogP2.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
CID 47375927
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 9192585
2-(2-methoxy-4-propan-2-ylphenyl)-N-prop-2-enylacetamide
CID 110769385
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119316725
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
3,4-dimethoxy-N-[2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 35018344
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 9209889
2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 9211024
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9427335
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24551293
N'-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-4-methylbenzohydrazide
CID 9366282

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide (CID 9207575) is 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide is C=CCNC(=O)Cc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide?
The InChIKey is FYRXIZVVHDSBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-4-5-15-13(16)7-9-6-11(17-2)12(18-3)8-10(9)14/h4,6,8H,1,5,7H2,2-3H3,(H,15,16).
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide?
2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide has a molecular weight of 314.18 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide is sourced from PubChem (CID 9207575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).