N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide

C12H14BrNO3 — CID 61215647

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide
SMILESCOCc1c(Br)cccc1NC(=O)CC(C)=O
InChIInChI=1S/C12H14BrNO3/c1-8(15)6-12(16)14-11-5-3-4-10(13)9(11)7-17-2/h3-5H,6-7H2,1-2H3,(H,14,16)
InChIKeyJULBYMMKAVKORI-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.51
Rot. Bonds5

About N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide

N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide (PubChem CID 61215647) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide
PubChem CID61215647
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide
SMILESCOCc1c(Br)cccc1NC(=O)CC(C)=O
InChIInChI=1S/C12H14BrNO3/c1-8(15)6-12(16)14-11-5-3-4-10(13)9(11)7-17-2/h3-5H,6-7H2,1-2H3,(H,14,16)
InChIKeyJULBYMMKAVKORI-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-bromo-2-(methoxymethyl)phenyl]-2,2,2-trifluoroacetamide
CID 63374766
N-[3-bromo-2-(methoxymethyl)phenyl]-4-iodobenzamide
CID 61400591
N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 60616505
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050
N-[3-bromo-2-(methoxymethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62836118
2-[3-bromo-2-(methoxymethyl)anilino]-N-ethylacetamide
CID 61166790
2-(2-amino-1,3-thiazol-4-yl)-N-[3-bromo-2-(methoxymethyl)phenyl]acetamide
CID 62799631
(2R)-2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methylpentanamide
CID 104903215
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide
CID 61167372
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methoxybutanamide
CID 62473419
N-[3-bromo-2-(methoxymethyl)phenyl]-3-chloro-4-iodobenzamide
CID 103221890
N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933876

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide (CID 61215647) is N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide is COCc1c(Br)cccc1NC(=O)CC(C)=O.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide?
The InChIKey is JULBYMMKAVKORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(15)6-12(16)14-11-5-3-4-10(13)9(11)7-17-2/h3-5H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide?
N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide has a molecular weight of 300.15 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 61215647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).