(E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide

C20H20B2N2O6 — CID 155551935

IUPAC(E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide
SMILESO=C(C/C=C/CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C20H20B2N2O6/c25-19(23-15-7-5-13-11-29-21(27)17(13)9-15)3-1-2-4-20(26)24-16-8-6-14-12-30-22(28)18(14)10-16/h1-2,5-10,27-28H,3-4,11-12H2,(H,23,25)(H,24,26)/b2-1+
InChIKeyRASPHMZISLFWFJ-OWOJBTEDSA-N
MW406.01 g/mol
LogP0.04
Rot. Bonds6

About (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide

(E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide (PubChem CID 155551935) has the molecular formula C20H20B2N2O6 and a molecular weight of 406.01 g/mol. Its IUPAC name is (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide
PubChem CID155551935
Molecular FormulaC20H20B2N2O6
Molecular Weight406.01 g/mol
Exact Mass406.15
IUPAC Name(E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide
SMILESO=C(C/C=C/CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C20H20B2N2O6/c25-19(23-15-7-5-13-11-29-21(27)17(13)9-15)3-1-2-4-20(26)24-16-8-6-14-12-30-22(28)18(14)10-16/h1-2,5-10,27-28H,3-4,11-12H2,(H,23,25)(H,24,26)/b2-1+
InChIKeyRASPHMZISLFWFJ-OWOJBTEDSA-N
XLogP0.04
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.01
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide?
The IUPAC name of (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide (CID 155551935) is (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide.
What is the SMILES notation for (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide?
The canonical SMILES for (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide is O=C(C/C=C/CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide?
The InChIKey is RASPHMZISLFWFJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H20B2N2O6/c25-19(23-15-7-5-13-11-29-21(27)17(13)9-15)3-1-2-4-20(26)24-16-8-6-14-12-30-22(28)18(14)10-16/h1-2,5-10,27-28H,3-4,11-12H2,(H,23,25)(H,24,26)/b2-1+.
What are the key properties of (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide?
(E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide has a molecular weight of 406.01 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hex-3-enediamide is sourced from PubChem (CID 155551935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).