(2E)-2-hydroxyimino-3-phenylpropanoic acid

C9H9NO3 — CID 6399465

IUPAC(2E)-2-hydroxyimino-3-phenylpropanoic acid
SMILESO=C(O)/C(Cc1ccccc1)=N/O
InChIInChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-8+
InChIKeyPNTMGOUAICFJQK-CSKARUKUSA-N
MW179.18 g/mol
LogP1.14
Rot. Bonds3

About (2E)-2-hydroxyimino-3-phenylpropanoic acid

(2E)-2-hydroxyimino-3-phenylpropanoic acid (PubChem CID 6399465) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-3-phenylpropanoic acid
PubChem CID6399465
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name(2E)-2-hydroxyimino-3-phenylpropanoic acid
SMILESO=C(O)/C(Cc1ccccc1)=N/O
InChIInChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-8+
InChIKeyPNTMGOUAICFJQK-CSKARUKUSA-N
XLogP1.14
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2E)-2-hydroxyimino-3-phenylpropanoic acid?
The IUPAC name of (2E)-2-hydroxyimino-3-phenylpropanoic acid (CID 6399465) is (2E)-2-hydroxyimino-3-phenylpropanoic acid.
What is the SMILES notation for (2E)-2-hydroxyimino-3-phenylpropanoic acid?
The canonical SMILES for (2E)-2-hydroxyimino-3-phenylpropanoic acid is O=C(O)/C(Cc1ccccc1)=N/O.
What is the InChIKey of (2E)-2-hydroxyimino-3-phenylpropanoic acid?
The InChIKey is PNTMGOUAICFJQK-CSKARUKUSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-8+.
What are the key properties of (2E)-2-hydroxyimino-3-phenylpropanoic acid?
(2E)-2-hydroxyimino-3-phenylpropanoic acid has a molecular weight of 179.18 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-3-phenylpropanoic acid is sourced from PubChem (CID 6399465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).