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

C12H12BN3O3 — CID 70792021

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea
SMILESO=C(Nc1cc[nH]c1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C12H12BN3O3/c17-12(16-10-3-4-14-6-10)15-9-2-1-8-7-19-13(18)11(8)5-9/h1-6,14,18H,7H2,(H2,15,16,17)
InChIKeyCCXXXKBLLYYDSV-UHFFFAOYSA-N
MW257.06 g/mol
LogP0.88
Rot. Bonds2

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

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea (PubChem CID 70792021) has the molecular formula C12H12BN3O3 and a molecular weight of 257.06 g/mol. Its IUPAC name is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea
PubChem CID70792021
Molecular FormulaC12H12BN3O3
Molecular Weight257.06 g/mol
Exact Mass257.10
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea
SMILESO=C(Nc1cc[nH]c1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C12H12BN3O3/c17-12(16-10-3-4-14-6-10)15-9-2-1-8-7-19-13(18)11(8)5-9/h1-6,14,18H,7H2,(H2,15,16,17)
InChIKeyCCXXXKBLLYYDSV-UHFFFAOYSA-N
XLogP0.88
TPSA86.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 50.88
H-Bond Donors ≤ 54
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-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea (CID 70792021) is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea is O=C(Nc1cc[nH]c1)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea?
The InChIKey is CCXXXKBLLYYDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN3O3/c17-12(16-10-3-4-14-6-10)15-9-2-1-8-7-19-13(18)11(8)5-9/h1-6,14,18H,7H2,(H2,15,16,17).
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea?
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea has a molecular weight of 257.06 g/mol, XLogP of 0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea is sourced from PubChem (CID 70792021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).