1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea

C15H15BN2O3 — CID 70791951

IUPAC1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H15BN2O3/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-21-16(20)14(12)8-13/h1-8,20H,9-10H2,(H2,17,18,19)
InChIKeyZGPDKMFDIXAZOL-UHFFFAOYSA-N
MW282.11 g/mol
LogP1.23
Rot. Bonds3

About 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea

1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea (PubChem CID 70791951) has the molecular formula C15H15BN2O3 and a molecular weight of 282.11 g/mol. Its IUPAC name is 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
PubChem CID70791951
Molecular FormulaC15H15BN2O3
Molecular Weight282.11 g/mol
Exact Mass282.12
IUPAC Name1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H15BN2O3/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-21-16(20)14(12)8-13/h1-8,20H,9-10H2,(H2,17,18,19)
InChIKeyZGPDKMFDIXAZOL-UHFFFAOYSA-N
XLogP1.23
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The IUPAC name of 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea (CID 70791951) is 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea.
What is the SMILES notation for 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The canonical SMILES for 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea is O=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The InChIKey is ZGPDKMFDIXAZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BN2O3/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-21-16(20)14(12)8-13/h1-8,20H,9-10H2,(H2,17,18,19).
What are the key properties of 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea has a molecular weight of 282.11 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea is sourced from PubChem (CID 70791951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).