N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide

C12H14BrNO3 — CID 117483193

IUPACN-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide
SMILESCOc1ccc(Br)c(CCC=O)c1NC(C)=O
InChIInChI=1S/C12H14BrNO3/c1-8(16)14-12-9(4-3-7-15)10(13)5-6-11(12)17-2/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyXNKHMFPUYBZDSA-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.55
Rot. Bonds5

About N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide

N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide (PubChem CID 117483193) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide
PubChem CID117483193
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC NameN-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide
SMILESCOc1ccc(Br)c(CCC=O)c1NC(C)=O
InChIInChI=1S/C12H14BrNO3/c1-8(16)14-12-9(4-3-7-15)10(13)5-6-11(12)17-2/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyXNKHMFPUYBZDSA-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965
3-(2-bromo-3,6-dimethoxyphenyl)propanal
CID 117435067
N-[3-bromo-2-(2-hydroxypropan-2-yl)-6-methoxyphenyl]acetamide
CID 117486520
N-[3-chloro-2-(3-hydroxypropyl)-6-methoxyphenyl]acetamide
CID 117397884
N-(2-formyl-6-methoxy-3-methylphenyl)acetamide
CID 84779440
4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid
CID 117460217
3-bromo-6-methoxy-2-(3-methylbut-2-enyl)phenol
CID 171049127
3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117482668
3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
CID 131881631
(3-bromo-2-formyl-6-methoxyphenyl)methyl carbonate
CID 86741085
methyl 2-bromo-5-(3-oxopropyl)benzoate
CID 134648506

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide?
The IUPAC name of N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide (CID 117483193) is N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide.
What is the SMILES notation for N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide?
The canonical SMILES for N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide is COc1ccc(Br)c(CCC=O)c1NC(C)=O.
What is the InChIKey of N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide?
The InChIKey is XNKHMFPUYBZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(16)14-12-9(4-3-7-15)10(13)5-6-11(12)17-2/h5-7H,3-4H2,1-2H3,(H,14,16).
What are the key properties of N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide?
N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide has a molecular weight of 300.15 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide is sourced from PubChem (CID 117483193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).