methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate

C13H14BrNO4 — CID 71486247

IUPACmethyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate
SMILESCOC(=O)CC(Br)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C13H14BrNO4/c1-19-11(16)7-10(14)12(17)13(18)15-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,18)
InChIKeyMTNFULNVGYTXOO-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.20
Rot. Bonds6

About methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate

methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate (PubChem CID 71486247) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate.

Molecular Properties

Compound Namemethyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate
PubChem CID71486247
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namemethyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate
SMILESCOC(=O)CC(Br)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C13H14BrNO4/c1-19-11(16)7-10(14)12(17)13(18)15-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,18)
InChIKeyMTNFULNVGYTXOO-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate?
The IUPAC name of methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate (CID 71486247) is methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate.
What is the SMILES notation for methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate?
The canonical SMILES for methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate is COC(=O)CC(Br)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate?
The InChIKey is MTNFULNVGYTXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-19-11(16)7-10(14)12(17)13(18)15-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,18).
What are the key properties of methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate?
methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate has a molecular weight of 328.16 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate is sourced from PubChem (CID 71486247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).