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

C13H13N3O — CID 139338794

IUPAC(3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol
SMILESC=C(O)/C(=C\C=C/C)n1n2c3ccccc3n12
InChIInChI=1S/C13H13N3O/c1-3-4-7-11(10(2)17)14-15-12-8-5-6-9-13(12)16(14)15/h3-9,17H,2H2,1H3/b4-3-,11-7+
InChIKeyVZYSQRNEHCQRTG-CCBPTBINSA-N
MW227.27 g/mol
LogP2.92
Rot. Bonds3

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

(3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol (PubChem CID 139338794) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol
PubChem CID139338794
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol
SMILESC=C(O)/C(=C\C=C/C)n1n2c3ccccc3n12
InChIInChI=1S/C13H13N3O/c1-3-4-7-11(10(2)17)14-15-12-8-5-6-9-13(12)16(14)15/h3-9,17H,2H2,1H3/b4-3-,11-7+
InChIKeyVZYSQRNEHCQRTG-CCBPTBINSA-N
XLogP2.92
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.92
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol?
The IUPAC name of (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol (CID 139338794) is (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol.
What is the SMILES notation for (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol?
The canonical SMILES for (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol is C=C(O)/C(=C\C=C/C)n1n2c3ccccc3n12.
What is the InChIKey of (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol?
The InChIKey is VZYSQRNEHCQRTG-CCBPTBINSA-N. The full InChI is InChI=1S/C13H13N3O/c1-3-4-7-11(10(2)17)14-15-12-8-5-6-9-13(12)16(14)15/h3-9,17H,2H2,1H3/b4-3-,11-7+.
What are the key properties of (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol?
(3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol has a molecular weight of 227.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-1,3,5-trien-2-ol is sourced from PubChem (CID 139338794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).