propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate

C13H16BrNO3 — CID 73432741

IUPACpropan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate
SMILESCC(C)OC(=O)C(CCc1ccccc1Br)=NO
InChIInChI=1S/C13H16BrNO3/c1-9(2)18-13(16)12(15-17)8-7-10-5-3-4-6-11(10)14/h3-6,9,17H,7-8H2,1-2H3
InChIKeyWDRCSOPQRGYRJG-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.16
Rot. Bonds5

About propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate

propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate (PubChem CID 73432741) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate
PubChem CID73432741
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namepropan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate
SMILESCC(C)OC(=O)C(CCc1ccccc1Br)=NO
InChIInChI=1S/C13H16BrNO3/c1-9(2)18-13(16)12(15-17)8-7-10-5-3-4-6-11(10)14/h3-6,9,17H,7-8H2,1-2H3
InChIKeyWDRCSOPQRGYRJG-UHFFFAOYSA-N
XLogP3.16
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate?
The IUPAC name of propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate (CID 73432741) is propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate.
What is the SMILES notation for propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate?
The canonical SMILES for propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate is CC(C)OC(=O)C(CCc1ccccc1Br)=NO.
What is the InChIKey of propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate?
The InChIKey is WDRCSOPQRGYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9(2)18-13(16)12(15-17)8-7-10-5-3-4-6-11(10)14/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate?
propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate has a molecular weight of 314.18 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-bromophenyl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 73432741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).