azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C23H16Cl2N4O5 — CID 166769503

IUPACazane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESClc1cnnnc1Cl.N.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C3HCl2N3.H3N/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;4-2-1-6-8-7-3(2)5;/h1-10,21-22H;1H;1H3
InChIKeyPADGRYUCNNCCDE-UHFFFAOYSA-N
MW499.31 g/mol
LogP5.01
Rot. Bonds

About azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 166769503) has the molecular formula C23H16Cl2N4O5 and a molecular weight of 499.31 g/mol. Its IUPAC name is azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Nameazane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID166769503
Molecular FormulaC23H16Cl2N4O5
Molecular Weight499.31 g/mol
Exact Mass498.05
IUPAC Nameazane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESClc1cnnnc1Cl.N.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C3HCl2N3.H3N/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;4-2-1-6-8-7-3(2)5;/h1-10,21-22H;1H;1H3
InChIKeyPADGRYUCNNCCDE-UHFFFAOYSA-N
XLogP5.01
TPSA149.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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

Launch Full Analysis

Related Compounds

cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
CID 134495246

Frequently Asked Questions

What is the IUPAC name of azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 166769503) is azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is Clc1cnnnc1Cl.N.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PADGRYUCNNCCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C3HCl2N3.H3N/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;4-2-1-6-8-7-3(2)5;/h1-10,21-22H;1H;1H3.
What are the key properties of azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 499.31 g/mol, XLogP of 5.01, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 166769503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).