isocyanato 2-hydroxy-3-phenylpropanoate

C10H9NO4 — CID 140659916

IUPACisocyanato 2-hydroxy-3-phenylpropanoate
SMILESO=C=NOC(=O)C(O)Cc1ccccc1
InChIInChI=1S/C10H9NO4/c12-7-11-15-10(14)9(13)6-8-4-2-1-3-5-8/h1-5,9,13H,6H2
InChIKeyMKCJDWGWMANEEK-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.38
Rot. Bonds4

About isocyanato 2-hydroxy-3-phenylpropanoate

isocyanato 2-hydroxy-3-phenylpropanoate (PubChem CID 140659916) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is isocyanato 2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameisocyanato 2-hydroxy-3-phenylpropanoate
PubChem CID140659916
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Nameisocyanato 2-hydroxy-3-phenylpropanoate
SMILESO=C=NOC(=O)C(O)Cc1ccccc1
InChIInChI=1S/C10H9NO4/c12-7-11-15-10(14)9(13)6-8-4-2-1-3-5-8/h1-5,9,13H,6H2
InChIKeyMKCJDWGWMANEEK-UHFFFAOYSA-N
XLogP0.38
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 isocyanato 2-hydroxy-3-phenylpropanoate?
The IUPAC name of isocyanato 2-hydroxy-3-phenylpropanoate (CID 140659916) is isocyanato 2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for isocyanato 2-hydroxy-3-phenylpropanoate?
The canonical SMILES for isocyanato 2-hydroxy-3-phenylpropanoate is O=C=NOC(=O)C(O)Cc1ccccc1.
What is the InChIKey of isocyanato 2-hydroxy-3-phenylpropanoate?
The InChIKey is MKCJDWGWMANEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-7-11-15-10(14)9(13)6-8-4-2-1-3-5-8/h1-5,9,13H,6H2.
What are the key properties of isocyanato 2-hydroxy-3-phenylpropanoate?
isocyanato 2-hydroxy-3-phenylpropanoate has a molecular weight of 207.19 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanato 2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 140659916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).