10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol

C22H15NO5 — CID 135419334

IUPAC10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol
SMILESOc1cccc2c(/C=N/c3ccc4c(c3)OCO4)c3cccc(O)c3c(O)c12
InChIInChI=1S/C22H15NO5/c24-16-5-1-3-13-15(10-23-12-7-8-18-19(9-12)28-11-27-18)14-4-2-6-17(25)21(14)22(26)20(13)16/h1-10,24-26H,11H2/b23-10+
InChIKeyJIYFXFUOCRCURP-AUEPDCJTSA-N
MW373.36 g/mol
LogP4.59
Rot. Bonds2

About 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol

10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol (PubChem CID 135419334) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol
PubChem CID135419334
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol
SMILESOc1cccc2c(/C=N/c3ccc4c(c3)OCO4)c3cccc(O)c3c(O)c12
InChIInChI=1S/C22H15NO5/c24-16-5-1-3-13-15(10-23-12-7-8-18-19(9-12)28-11-27-18)14-4-2-6-17(25)21(14)22(26)20(13)16/h1-10,24-26H,11H2/b23-10+
InChIKeyJIYFXFUOCRCURP-AUEPDCJTSA-N
XLogP4.59
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[(4-methoxyphenyl)iminomethyl]anthracene-1,8,9-triol
CID 135462299
2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol
CID 170650888
2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol
CID 2352957
4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390056
3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate
CID 6957315
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol
CID 135787703
N-(1,3-benzodioxol-5-yl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
CID 50855868
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2339246
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2339247
4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135932932
(9S)-2-(1,3-benzodioxol-5-ylmethylideneamino)-9H-fluoren-9-ol
CID 92537798

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol?
The IUPAC name of 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol (CID 135419334) is 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol?
The canonical SMILES for 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol is Oc1cccc2c(/C=N/c3ccc4c(c3)OCO4)c3cccc(O)c3c(O)c12.
What is the InChIKey of 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol?
The InChIKey is JIYFXFUOCRCURP-AUEPDCJTSA-N. The full InChI is InChI=1S/C22H15NO5/c24-16-5-1-3-13-15(10-23-12-7-8-18-19(9-12)28-11-27-18)14-4-2-6-17(25)21(14)22(26)20(13)16/h1-10,24-26H,11H2/b23-10+.
What are the key properties of 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol?
10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol has a molecular weight of 373.36 g/mol, XLogP of 4.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol is sourced from PubChem (CID 135419334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).