N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid

C10H14BNO3 — CID 166045297

IUPACN-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid
SMILESCB(O)NCCc1ccc(O)c(C=O)c1
InChIInChI=1S/C10H14BNO3/c1-11(15)12-5-4-8-2-3-10(14)9(6-8)7-13/h2-3,6-7,12,14-15H,4-5H2,1H3
InChIKeyOUQMQAFBMLCCCR-UHFFFAOYSA-N
MW207.04 g/mol
LogP0.45
Rot. Bonds5

About N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid

N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid (PubChem CID 166045297) has the molecular formula C10H14BNO3 and a molecular weight of 207.04 g/mol. Its IUPAC name is N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid
PubChem CID166045297
Molecular FormulaC10H14BNO3
Molecular Weight207.04 g/mol
Exact Mass207.11
IUPAC NameN-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid
SMILESCB(O)NCCc1ccc(O)c(C=O)c1
InChIInChI=1S/C10H14BNO3/c1-11(15)12-5-4-8-2-3-10(14)9(6-8)7-13/h2-3,6-7,12,14-15H,4-5H2,1H3
InChIKeyOUQMQAFBMLCCCR-UHFFFAOYSA-N
XLogP0.45
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid?
The IUPAC name of N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid (CID 166045297) is N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid?
The canonical SMILES for N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid is CB(O)NCCc1ccc(O)c(C=O)c1.
What is the InChIKey of N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid?
The InChIKey is OUQMQAFBMLCCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO3/c1-11(15)12-5-4-8-2-3-10(14)9(6-8)7-13/h2-3,6-7,12,14-15H,4-5H2,1H3.
What are the key properties of N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid?
N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid has a molecular weight of 207.04 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid is sourced from PubChem (CID 166045297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).