(2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate

C14H16N4O4 — CID 123615294

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate
SMILESO=C(Cn1nnc2c1CCC=CCC2)On1c(O)ccc1O
InChIInChI=1S/C14H16N4O4/c19-12-7-8-13(20)18(12)22-14(21)9-17-11-6-4-2-1-3-5-10(11)15-16-17/h1-2,7-8,19-20H,3-6,9H2
InChIKeyZEKBNHNXXNPCPG-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.58
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate (PubChem CID 123615294) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate
PubChem CID123615294
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate
SMILESO=C(Cn1nnc2c1CCC=CCC2)On1c(O)ccc1O
InChIInChI=1S/C14H16N4O4/c19-12-7-8-13(20)18(12)22-14(21)9-17-11-6-4-2-1-3-5-10(11)15-16-17/h1-2,7-8,19-20H,3-6,9H2
InChIKeyZEKBNHNXXNPCPG-UHFFFAOYSA-N
XLogP0.58
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate
CID 123261239

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate (CID 123615294) is (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate is O=C(Cn1nnc2c1CCC=CCC2)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate?
The InChIKey is ZEKBNHNXXNPCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c19-12-7-8-13(20)18(12)22-14(21)9-17-11-6-4-2-1-3-5-10(11)15-16-17/h1-2,7-8,19-20H,3-6,9H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate has a molecular weight of 304.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate is sourced from PubChem (CID 123615294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).