3,6-diamino-1-ethenylxanthen-9-one

C15H12N2O2 — CID 166473519

IUPAC3,6-diamino-1-ethenylxanthen-9-one
SMILESC=Cc1cc(N)cc2oc3cc(N)ccc3c(=O)c12
InChIInChI=1S/C15H12N2O2/c1-2-8-5-10(17)7-13-14(8)15(18)11-4-3-9(16)6-12(11)19-13/h2-7H,1,16-17H2
InChIKeyUJHAZIUMTJFDIT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.75
Rot. Bonds1

About 3,6-diamino-1-ethenylxanthen-9-one

3,6-diamino-1-ethenylxanthen-9-one (PubChem CID 166473519) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3,6-diamino-1-ethenylxanthen-9-one.

Molecular Properties

Compound Name3,6-diamino-1-ethenylxanthen-9-one
PubChem CID166473519
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3,6-diamino-1-ethenylxanthen-9-one
SMILESC=Cc1cc(N)cc2oc3cc(N)ccc3c(=O)c12
InChIInChI=1S/C15H12N2O2/c1-2-8-5-10(17)7-13-14(8)15(18)11-4-3-9(16)6-12(11)19-13/h2-7H,1,16-17H2
InChIKeyUJHAZIUMTJFDIT-UHFFFAOYSA-N
XLogP2.75
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-1-ethenylxanthen-9-one?
The IUPAC name of 3,6-diamino-1-ethenylxanthen-9-one (CID 166473519) is 3,6-diamino-1-ethenylxanthen-9-one.
What is the SMILES notation for 3,6-diamino-1-ethenylxanthen-9-one?
The canonical SMILES for 3,6-diamino-1-ethenylxanthen-9-one is C=Cc1cc(N)cc2oc3cc(N)ccc3c(=O)c12.
What is the InChIKey of 3,6-diamino-1-ethenylxanthen-9-one?
The InChIKey is UJHAZIUMTJFDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-2-8-5-10(17)7-13-14(8)15(18)11-4-3-9(16)6-12(11)19-13/h2-7H,1,16-17H2.
What are the key properties of 3,6-diamino-1-ethenylxanthen-9-one?
3,6-diamino-1-ethenylxanthen-9-one has a molecular weight of 252.27 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-1-ethenylxanthen-9-one is sourced from PubChem (CID 166473519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).