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

C14H13BN2O3 — CID 24966977

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H13BN2O3/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-20-15(19)13(10)8-12/h1-8,19H,9H2,(H2,16,17,18)
InChIKeyHAEGPUNQGVPWAR-UHFFFAOYSA-N
MW268.08 g/mol
LogP1.55
Rot. Bonds2

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

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea (PubChem CID 24966977) has the molecular formula C14H13BN2O3 and a molecular weight of 268.08 g/mol. Its IUPAC name is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea
PubChem CID24966977
Molecular FormulaC14H13BN2O3
Molecular Weight268.08 g/mol
Exact Mass268.10
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H13BN2O3/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-20-15(19)13(10)8-12/h1-8,19H,9H2,(H2,16,17,18)
InChIKeyHAEGPUNQGVPWAR-UHFFFAOYSA-N
XLogP1.55
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
CID 50939824
1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
CID 50939825
1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
CID 70791951
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 70792049
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea
CID 88973647
1-(4-acetylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
CID 145950259
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-methylphenyl)thiourea
CID 145951259
1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiourea
CID 145951628
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2,4,6-trichlorophenyl)urea
CID 145951794
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-phenylethyl)thiourea
CID 145952696
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 145953547
1-(4-benzylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiourea
CID 145954792

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea (CID 24966977) is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea?
The InChIKey is HAEGPUNQGVPWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O3/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-20-15(19)13(10)8-12/h1-8,19H,9H2,(H2,16,17,18).
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea?
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea has a molecular weight of 268.08 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 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-phenylurea is sourced from PubChem (CID 24966977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).