7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine

C24H32B2N2O6 — CID 159711683

IUPAC7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESCCC(C)Oc1cccc2c1B(O)OC2C#N.CCC(C)Oc1cccc2c1B(O)OC2CN
InChIInChI=1S/C12H18BNO3.C12H14BNO3/c2*1-3-8(2)16-10-6-4-5-9-11(7-14)17-13(15)12(9)10/h4-6,8,11,15H,3,7,14H2,1-2H3;4-6,8,11,15H,3H2,1-2H3
InChIKeyMYXMZYDITGMJJF-UHFFFAOYSA-N
MW466.15 g/mol
LogP1.73
Rot. Bonds7

About 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine

7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine (PubChem CID 159711683) has the molecular formula C24H32B2N2O6 and a molecular weight of 466.15 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine.

Molecular Properties

Compound Name7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
PubChem CID159711683
Molecular FormulaC24H32B2N2O6
Molecular Weight466.15 g/mol
Exact Mass466.24
IUPAC Name7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESCCC(C)Oc1cccc2c1B(O)OC2C#N.CCC(C)Oc1cccc2c1B(O)OC2CN
InChIInChI=1S/C12H18BNO3.C12H14BNO3/c2*1-3-8(2)16-10-6-4-5-9-11(7-14)17-13(15)12(9)10/h4-6,8,11,15H,3,7,14H2,1-2H3;4-6,8,11,15H,3H2,1-2H3
InChIKeyMYXMZYDITGMJJF-UHFFFAOYSA-N
XLogP1.73
TPSA127.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.15
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The IUPAC name of 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine (CID 159711683) is 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine.
What is the SMILES notation for 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The canonical SMILES for 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine is CCC(C)Oc1cccc2c1B(O)OC2C#N.CCC(C)Oc1cccc2c1B(O)OC2CN.
What is the InChIKey of 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The InChIKey is MYXMZYDITGMJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3.C12H14BNO3/c2*1-3-8(2)16-10-6-4-5-9-11(7-14)17-13(15)12(9)10/h4-6,8,11,15H,3,7,14H2,1-2H3;4-6,8,11,15H,3H2,1-2H3.
What are the key properties of 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine has a molecular weight of 466.15 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine is sourced from PubChem (CID 159711683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).