2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid

C11H11NO4 — CID 123433461

IUPAC2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
SMILESO=C(O)Cn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,15-16H,3-4H2,(H,13,14)
InChIKeyGFMIZIFSFYVEKX-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.12
Rot. Bonds2

About 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid

2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid (PubChem CID 123433461) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
PubChem CID123433461
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
SMILESO=C(O)Cn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,15-16H,3-4H2,(H,13,14)
InChIKeyGFMIZIFSFYVEKX-UHFFFAOYSA-N
XLogP1.12
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid?
The IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid (CID 123433461) is 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid?
The canonical SMILES for 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid is O=C(O)Cn1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid?
The InChIKey is GFMIZIFSFYVEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,15-16H,3-4H2,(H,13,14).
What are the key properties of 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid?
2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid has a molecular weight of 221.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid is sourced from PubChem (CID 123433461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).