1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea

C14H12BClN2O3 — CID 50939824

IUPAC1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H12BClN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19)
InChIKeyNJJXBQAWUZTEGD-UHFFFAOYSA-N
MW302.53 g/mol
LogP2.20
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea

1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea (PubChem CID 50939824) has the molecular formula C14H12BClN2O3 and a molecular weight of 302.53 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
PubChem CID50939824
Molecular FormulaC14H12BClN2O3
Molecular Weight302.53 g/mol
Exact Mass302.06
IUPAC Name1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H12BClN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19)
InChIKeyNJJXBQAWUZTEGD-UHFFFAOYSA-N
XLogP2.20
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea 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-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylurea
CID 24966977
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-[(3-chloro-5-methylphenyl)methyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
CID 145949148
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-methylphenyl)thiourea
CID 145951259
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-(trifluoromethyl)phenyl]urea
CID 50939696
1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea
CID 138857943
1-[7,7-Bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea
CID 138857944
1-(1,1-dihydroxy-3H-2,1-benzoxaborol-1-ium-6-yl)-3-phenylthiourea
CID 145946046

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea (CID 50939824) is 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The InChIKey is NJJXBQAWUZTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BClN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19).
What are the key properties of 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea has a molecular weight of 302.53 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea is sourced from PubChem (CID 50939824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).