3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid

C13H11NO4 — CID 135516249

IUPAC3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid
SMILESO=C(O)CC/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c15-11(16)5-6-14-7-10-12(17)8-3-1-2-4-9(8)13(10)18/h1-4,7,17H,5-6H2,(H,15,16)/b14-7+
InChIKeyJXOUQYKSGXRAHM-VGOFMYFVSA-N
MW245.23 g/mol
LogP1.70
Rot. Bonds4

About 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid

3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid (PubChem CID 135516249) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid
PubChem CID135516249
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid
SMILESO=C(O)CC/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c15-11(16)5-6-14-7-10-12(17)8-3-1-2-4-9(8)13(10)18/h1-4,7,17H,5-6H2,(H,15,16)/b14-7+
InChIKeyJXOUQYKSGXRAHM-VGOFMYFVSA-N
XLogP1.70
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one
CID 135486242
4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid
CID 135441636
2-[(4-fluorophenyl)methyliminomethyl]-3-hydroxyinden-1-one
CID 135447019
(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
CID 135442840
2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid
CID 135470507
2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one
CID 170908147
4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]benzenesulfonamide
CID 135456482
3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
CID 135403431
3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one
CID 135476333
4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione
CID 6477675
2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one
CID 136780704
4-hydroxy-3-[(Z)-prop-1-enyl]naphthalene-1,2-dione
CID 21160878

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid?
The IUPAC name of 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid (CID 135516249) is 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid.
What is the SMILES notation for 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid?
The canonical SMILES for 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid is O=C(O)CC/N=C/C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid?
The InChIKey is JXOUQYKSGXRAHM-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H11NO4/c15-11(16)5-6-14-7-10-12(17)8-3-1-2-4-9(8)13(10)18/h1-4,7,17H,5-6H2,(H,15,16)/b14-7+.
What are the key properties of 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid?
3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid is sourced from PubChem (CID 135516249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).