1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine

C13H14BN3O2 — CID 123202243

IUPAC1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine
SMILESOB1OCCc2ccc(NNc3ccncc3)cc21
InChIInChI=1S/C13H14BN3O2/c18-14-13-9-12(2-1-10(13)5-8-19-14)17-16-11-3-6-15-7-4-11/h1-4,6-7,9,17-18H,5,8H2,(H,15,16)
InChIKeyUKHXWUMMARQWLE-UHFFFAOYSA-N
MW255.09 g/mol
LogP0.78
Rot. Bonds3

About 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine

1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine (PubChem CID 123202243) has the molecular formula C13H14BN3O2 and a molecular weight of 255.09 g/mol. Its IUPAC name is 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine.

Molecular Properties

Compound Name1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine
PubChem CID123202243
Molecular FormulaC13H14BN3O2
Molecular Weight255.09 g/mol
Exact Mass255.12
IUPAC Name1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine
SMILESOB1OCCc2ccc(NNc3ccncc3)cc21
InChIInChI=1S/C13H14BN3O2/c18-14-13-9-12(2-1-10(13)5-8-19-14)17-16-11-3-6-15-7-4-11/h1-4,6-7,9,17-18H,5,8H2,(H,15,16)
InChIKeyUKHXWUMMARQWLE-UHFFFAOYSA-N
XLogP0.78
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.09
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine?
The IUPAC name of 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine (CID 123202243) is 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine.
What is the SMILES notation for 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine?
The canonical SMILES for 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine is OB1OCCc2ccc(NNc3ccncc3)cc21.
What is the InChIKey of 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine?
The InChIKey is UKHXWUMMARQWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BN3O2/c18-14-13-9-12(2-1-10(13)5-8-19-14)17-16-11-3-6-15-7-4-11/h1-4,6-7,9,17-18H,5,8H2,(H,15,16).
What are the key properties of 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine?
1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine has a molecular weight of 255.09 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine is sourced from PubChem (CID 123202243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).