methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate

C13H15BrN2O5 — CID 44571895

IUPACmethyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C13H15BrN2O5/c1-21-12(18)4-5-15-13(19)10(16-20)7-8-2-3-11(17)9(14)6-8/h2-3,6,17,20H,4-5,7H2,1H3,(H,15,19)/b16-10+
InChIKeyMHONVVZOONJZBU-MHWRWJLKSA-N
MW359.18 g/mol
LogP1.21
Rot. Bonds6

About methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate

methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate (PubChem CID 44571895) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate
PubChem CID44571895
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C13H15BrN2O5/c1-21-12(18)4-5-15-13(19)10(16-20)7-8-2-3-11(17)9(14)6-8/h2-3,6,17,20H,4-5,7H2,1H3,(H,15,19)/b16-10+
InChIKeyMHONVVZOONJZBU-MHWRWJLKSA-N
XLogP1.21
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate (CID 44571895) is methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate is COC(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O.
What is the InChIKey of methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate?
The InChIKey is MHONVVZOONJZBU-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-21-12(18)4-5-15-13(19)10(16-20)7-8-2-3-11(17)9(14)6-8/h2-3,6,17,20H,4-5,7H2,1H3,(H,15,19)/b16-10+.
What are the key properties of methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate?
methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate has a molecular weight of 359.18 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]propanoate is sourced from PubChem (CID 44571895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).