3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate

C10H12BrNO3 — CID 139070807

IUPAC3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate
SMILESO=C([O-])CC[NH2+]Cc1cc(Br)ccc1O
InChIInChI=1S/C10H12BrNO3/c11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15/h1-2,5,12-13H,3-4,6H2,(H,14,15)
InChIKeyXOBUKTSHHZIEAJ-UHFFFAOYSA-N
MW274.11 g/mol
LogP-0.64
Rot. Bonds5

About 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate

3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate (PubChem CID 139070807) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate
PubChem CID139070807
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate
SMILESO=C([O-])CC[NH2+]Cc1cc(Br)ccc1O
InChIInChI=1S/C10H12BrNO3/c11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15/h1-2,5,12-13H,3-4,6H2,(H,14,15)
InChIKeyXOBUKTSHHZIEAJ-UHFFFAOYSA-N
XLogP-0.64
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate (CID 139070807) is 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate is O=C([O-])CC[NH2+]Cc1cc(Br)ccc1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate?
The InChIKey is XOBUKTSHHZIEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15/h1-2,5,12-13H,3-4,6H2,(H,14,15).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate?
3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate has a molecular weight of 274.11 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methylazaniumyl]propanoate is sourced from PubChem (CID 139070807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).