(2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol

C13H13N3O — CID 138643531

IUPAC(2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol
SMILESC=C/C=C(C(\O)=C/C)/n1n2c3ccccc3n12
InChIInChI=1S/C13H13N3O/c1-3-7-12(13(17)4-2)16-14-10-8-5-6-9-11(10)15(14)16/h3-9,17H,1H2,2H3/b12-7+,13-4+
InChIKeyRSKCCHJHNFKVHF-OGLBZTQXSA-N
MW227.27 g/mol
LogP2.92
Rot. Bonds3

About (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol

(2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol (PubChem CID 138643531) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol
PubChem CID138643531
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol
SMILESC=C/C=C(C(\O)=C/C)/n1n2c3ccccc3n12
InChIInChI=1S/C13H13N3O/c1-3-7-12(13(17)4-2)16-14-10-8-5-6-9-11(10)15(14)16/h3-9,17H,1H2,2H3/b12-7+,13-4+
InChIKeyRSKCCHJHNFKVHF-OGLBZTQXSA-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 (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol (CID 138643531) is (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol is C=C/C=C(C(\O)=C/C)/n1n2c3ccccc3n12.
What is the InChIKey of (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol?
The InChIKey is RSKCCHJHNFKVHF-OGLBZTQXSA-N. The full InChI is InChI=1S/C13H13N3O/c1-3-7-12(13(17)4-2)16-14-10-8-5-6-9-11(10)15(14)16/h3-9,17H,1H2,2H3/b12-7+,13-4+.
What are the key properties of (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol?
(2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-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 (2E,4E)-4-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)hepta-2,4,6-trien-3-ol is sourced from PubChem (CID 138643531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).