methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate

C15H15BrN2O3 — CID 103961879

IUPACmethyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-21-14(19)6-10-4-2-3-5-11(10)7-18-8-12(16)15(20)13(17)9-18/h2-5,8-9H,6-7,17H2,1H3
InChIKeyPMDXSTKMYHQUCT-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate

methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate (PubChem CID 103961879) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate
PubChem CID103961879
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Namemethyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-21-14(19)6-10-4-2-3-5-11(10)7-18-8-12(16)15(20)13(17)9-18/h2-5,8-9H,6-7,17H2,1H3
InChIKeyPMDXSTKMYHQUCT-UHFFFAOYSA-N
XLogP1.96
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate (CID 103961879) is methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate is COC(=O)Cc1ccccc1Cn1cc(N)c(=O)c(Br)c1.
What is the InChIKey of methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate?
The InChIKey is PMDXSTKMYHQUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-14(19)6-10-4-2-3-5-11(10)7-18-8-12(16)15(20)13(17)9-18/h2-5,8-9H,6-7,17H2,1H3.
What are the key properties of methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate?
methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate has a molecular weight of 351.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate is sourced from PubChem (CID 103961879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).