(3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol

C11H11N3O — CID 89366646

IUPAC(3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol
SMILESC=C(O)/C(=C\C)n1n2c3ccccc3n12
InChIInChI=1S/C11H11N3O/c1-3-9(8(2)15)12-13-10-6-4-5-7-11(10)14(12)13/h3-7,15H,2H2,1H3/b9-3+
InChIKeyLMJCORUBQKVCCR-YCRREMRBSA-N
MW201.23 g/mol
LogP2.36
Rot. Bonds2

About (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol

(3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol (PubChem CID 89366646) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol
PubChem CID89366646
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name(3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol
SMILESC=C(O)/C(=C\C)n1n2c3ccccc3n12
InChIInChI=1S/C11H11N3O/c1-3-9(8(2)15)12-13-10-6-4-5-7-11(10)14(12)13/h3-7,15H,2H2,1H3/b9-3+
InChIKeyLMJCORUBQKVCCR-YCRREMRBSA-N
XLogP2.36
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol?
The IUPAC name of (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol (CID 89366646) is (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol.
What is the SMILES notation for (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol?
The canonical SMILES for (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol is C=C(O)/C(=C\C)n1n2c3ccccc3n12.
What is the InChIKey of (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol?
The InChIKey is LMJCORUBQKVCCR-YCRREMRBSA-N. The full InChI is InChI=1S/C11H11N3O/c1-3-9(8(2)15)12-13-10-6-4-5-7-11(10)14(12)13/h3-7,15H,2H2,1H3/b9-3+.
What are the key properties of (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol?
(3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol has a molecular weight of 201.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)penta-1,3-dien-2-ol is sourced from PubChem (CID 89366646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).