4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol

C13H11N3O2Se — CID 43715923

IUPAC4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2cccc3n[se]nc23)c(O)c1
InChIInChI=1S/C13H11N3O2Se/c17-9-5-4-8(12(18)6-9)7-14-10-2-1-3-11-13(10)16-19-15-11/h1-6,14,17-18H,7H2
InChIKeyPPGSBOJOEUPXJM-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.71
Rot. Bonds3

About 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol

4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol (PubChem CID 43715923) has the molecular formula C13H11N3O2Se and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol
PubChem CID43715923
Molecular FormulaC13H11N3O2Se
Molecular Weight320.21 g/mol
Exact Mass321.00
IUPAC Name4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2cccc3n[se]nc23)c(O)c1
InChIInChI=1S/C13H11N3O2Se/c17-9-5-4-8(12(18)6-9)7-14-10-2-1-3-11-13(10)16-19-15-11/h1-6,14,17-18H,7H2
InChIKeyPPGSBOJOEUPXJM-UHFFFAOYSA-N
XLogP1.71
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
CID 21321428
4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol
CID 61075014
N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoselenadiazol-4-amine
CID 60690748
4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
CID 43724642
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784911
4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol
CID 43724508
4-[(2-propoxyanilino)methyl]benzene-1,3-diol
CID 43682277
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[[(2-pyrazol-1-yl-3-pyridinyl)amino]methyl]benzene-1,3-diol
CID 43736967
4-[1-(2,1,3-benzoselenadiazol-4-ylamino)propyl]phenol
CID 43715909
4-(naphthalen-1-ylmethylamino)benzene-1,3-diol
CID 69009648

Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol (CID 43715923) is 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol is Oc1ccc(CNc2cccc3n[se]nc23)c(O)c1.
What is the InChIKey of 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol?
The InChIKey is PPGSBOJOEUPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2Se/c17-9-5-4-8(12(18)6-9)7-14-10-2-1-3-11-13(10)16-19-15-11/h1-6,14,17-18H,7H2.
What are the key properties of 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol?
4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol has a molecular weight of 320.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43715923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).