3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid

C9H9NO4 — CID 46937113

IUPAC3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
SMILES[H]/N=C(/Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6-
InChIKeyVFINRVRRNHRWEQ-POHAHGRESA-N
MW195.17 g/mol
LogP0.74
Rot. Bonds3

About 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid

3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid (PubChem CID 46937113) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
PubChem CID46937113
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
SMILES[H]/N=C(/Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6-
InChIKeyVFINRVRRNHRWEQ-POHAHGRESA-N
XLogP0.74
TPSA101.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid (CID 46937113) is 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid is [H]/N=C(/Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid?
The InChIKey is VFINRVRRNHRWEQ-POHAHGRESA-N. The full InChI is InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6-.
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid?
3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid has a molecular weight of 195.17 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid is sourced from PubChem (CID 46937113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).