2-methanimidoyl-3-oxo-3-phenylpropanoic acid

C10H9NO3 — CID 54510773

IUPAC2-methanimidoyl-3-oxo-3-phenylpropanoic acid
SMILES[H]/N=C/C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C10H9NO3/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-6,8,11H,(H,13,14)/b11-6+
InChIKeyYIYRCDKHFULVBV-IZZDOVSWSA-N
MW191.19 g/mol
LogP1.22
Rot. Bonds4

About 2-methanimidoyl-3-oxo-3-phenylpropanoic acid

2-methanimidoyl-3-oxo-3-phenylpropanoic acid (PubChem CID 54510773) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-methanimidoyl-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methanimidoyl-3-oxo-3-phenylpropanoic acid
PubChem CID54510773
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-methanimidoyl-3-oxo-3-phenylpropanoic acid
SMILES[H]/N=C/C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C10H9NO3/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-6,8,11H,(H,13,14)/b11-6+
InChIKeyYIYRCDKHFULVBV-IZZDOVSWSA-N
XLogP1.22
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-methanimidoyl-3-oxo-3-phenylpropanoic acid (CID 54510773) is 2-methanimidoyl-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-methanimidoyl-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-methanimidoyl-3-oxo-3-phenylpropanoic acid is [H]/N=C/C(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-methanimidoyl-3-oxo-3-phenylpropanoic acid?
The InChIKey is YIYRCDKHFULVBV-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H9NO3/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-6,8,11H,(H,13,14)/b11-6+.
What are the key properties of 2-methanimidoyl-3-oxo-3-phenylpropanoic acid?
2-methanimidoyl-3-oxo-3-phenylpropanoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 54510773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).