potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate

C16H12Br2KNO3 — CID 139242143

IUPACpotassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)/N=C/c1cc(Br)cc(Br)c1O.[K+]
InChIInChI=1S/C16H13Br2NO3.K/c17-12-7-11(15(20)13(18)8-12)9-19-14(16(21)22)6-10-4-2-1-3-5-10;/h1-5,7-9,14,20H,6H2,(H,21,22);/q;+1/p-1/b19-9+;
InChIKeyNEPQPBXCFILDSV-MYHMWQFYSA-M
MW465.18 g/mol
LogP-0.30
Rot. Bonds5

About potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate

potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate (PubChem CID 139242143) has the molecular formula C16H12Br2KNO3 and a molecular weight of 465.18 g/mol. Its IUPAC name is potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namepotassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
PubChem CID139242143
Molecular FormulaC16H12Br2KNO3
Molecular Weight465.18 g/mol
Exact Mass462.88
IUPAC Namepotassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)/N=C/c1cc(Br)cc(Br)c1O.[K+]
InChIInChI=1S/C16H13Br2NO3.K/c17-12-7-11(15(20)13(18)8-12)9-19-14(16(21)22)6-10-4-2-1-3-5-10;/h1-5,7-9,14,20H,6H2,(H,21,22);/q;+1/p-1/b19-9+;
InChIKeyNEPQPBXCFILDSV-MYHMWQFYSA-M
XLogP-0.30
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.18
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate (CID 139242143) is potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate is O=C([O-])C(Cc1ccccc1)/N=C/c1cc(Br)cc(Br)c1O.[K+].
What is the InChIKey of potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate?
The InChIKey is NEPQPBXCFILDSV-MYHMWQFYSA-M. The full InChI is InChI=1S/C16H13Br2NO3.K/c17-12-7-11(15(20)13(18)8-12)9-19-14(16(21)22)6-10-4-2-1-3-5-10;/h1-5,7-9,14,20H,6H2,(H,21,22);/q;+1/p-1/b19-9+;.
What are the key properties of potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate?
potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate has a molecular weight of 465.18 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 139242143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).