ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate

C11H12BrNO3 — CID 4863484

IUPACethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H12BrNO3/c1-2-16-11(15)7-13-6-8-5-9(12)3-4-10(8)14/h3-6,14H,2,7H2,1H3/b13-6+
InChIKeyCXKJXTORACSGFY-AWNIVKPZSA-N
MW286.13 g/mol
LogP2.14
Rot. Bonds4

About ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate

ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate (PubChem CID 4863484) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate
PubChem CID4863484
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Nameethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H12BrNO3/c1-2-16-11(15)7-13-6-8-5-9(12)3-4-10(8)14/h3-6,14H,2,7H2,1H3/b13-6+
InChIKeyCXKJXTORACSGFY-AWNIVKPZSA-N
XLogP2.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.14
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 ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate?
The IUPAC name of ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate (CID 4863484) is ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate is CCOC(=O)C/N=C/c1cc(Br)ccc1O.
What is the InChIKey of ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate?
The InChIKey is CXKJXTORACSGFY-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-16-11(15)7-13-6-8-5-9(12)3-4-10(8)14/h3-6,14H,2,7H2,1H3/b13-6+.
What are the key properties of ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate?
ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate has a molecular weight of 286.13 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate is sourced from PubChem (CID 4863484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).