2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid

C12H13NO4 — CID 54340461

IUPAC2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid
SMILESO=C(O)Cn1c(O)c2c(c1O)C1C=CC2CC1
InChIInChI=1S/C12H13NO4/c14-8(15)5-13-11(16)9-6-1-2-7(4-3-6)10(9)12(13)17/h1-2,6-7,16-17H,3-5H2,(H,14,15)
InChIKeyTYOOZZWCSJGPAT-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.51
Rot. Bonds2

About 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid

2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid (PubChem CID 54340461) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid
PubChem CID54340461
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid
SMILESO=C(O)Cn1c(O)c2c(c1O)C1C=CC2CC1
InChIInChI=1S/C12H13NO4/c14-8(15)5-13-11(16)9-6-1-2-7(4-3-6)10(9)12(13)17/h1-2,6-7,16-17H,3-5H2,(H,14,15)
InChIKeyTYOOZZWCSJGPAT-UHFFFAOYSA-N
XLogP1.51
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.51
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[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid?
The IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid (CID 54340461) is 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid?
The canonical SMILES for 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid is O=C(O)Cn1c(O)c2c(c1O)C1C=CC2CC1.
What is the InChIKey of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid?
The InChIKey is TYOOZZWCSJGPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-8(15)5-13-11(16)9-6-1-2-7(4-3-6)10(9)12(13)17/h1-2,6-7,16-17H,3-5H2,(H,14,15).
What are the key properties of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid?
2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.51, 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[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid is sourced from PubChem (CID 54340461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).