3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid

C12H13NO3 — CID 6034415

IUPAC3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)/C(=N/O)CC2
InChIInChI=1S/C12H13NO3/c14-12(15)6-2-8-1-3-9-4-5-11(13-16)10(9)7-8/h1,3,7,16H,2,4-6H2,(H,14,15)/b13-11+
InChIKeyWLOBXHMMWIACON-ACCUITESSA-N
MW219.24 g/mol
LogP1.83
Rot. Bonds3

About 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid

3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid (PubChem CID 6034415) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid
PubChem CID6034415
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)/C(=N/O)CC2
InChIInChI=1S/C12H13NO3/c14-12(15)6-2-8-1-3-9-4-5-11(13-16)10(9)7-8/h1,3,7,16H,2,4-6H2,(H,14,15)/b13-11+
InChIKeyWLOBXHMMWIACON-ACCUITESSA-N
XLogP1.83
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.83
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 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid?
The IUPAC name of 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid (CID 6034415) is 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid?
The canonical SMILES for 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)/C(=N/O)CC2.
What is the InChIKey of 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid?
The InChIKey is WLOBXHMMWIACON-ACCUITESSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(15)6-2-8-1-3-9-4-5-11(13-16)10(9)7-8/h1,3,7,16H,2,4-6H2,(H,14,15)/b13-11+.
What are the key properties of 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid?
3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl]propanoic acid is sourced from PubChem (CID 6034415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).