[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

C13H19BN2O3 — CID 16727440

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C
InChIInChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17/h5-8H,1-4H3,(H3,15,16,17)
InChIKeyBVWCMMVUJQHJJE-UHFFFAOYSA-N
MW262.12 g/mol
LogP1.48
Rot. Bonds2

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 16727440) has the molecular formula C13H19BN2O3 and a molecular weight of 262.12 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID16727440
Molecular FormulaC13H19BN2O3
Molecular Weight262.12 g/mol
Exact Mass262.15
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C
InChIInChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17/h5-8H,1-4H3,(H3,15,16,17)
InChIKeyBVWCMMVUJQHJJE-UHFFFAOYSA-N
XLogP1.48
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, 1-(m-boronophenyl)-
CID 3021600
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 2734617
4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide
CID 2734619
tert-Butyl (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 2773231
2-(Dimethylamino)phenylboronic acid pinacol ester
CID 2758658
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2758659
3'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide
CID 2773989
N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
CID 3843065
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57362342
Urea, N-(1,1-dimethylethyl)-N'-phenyl-
CID 139877
1-(2-Fluoro-5-methylphenyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
CID 16125104
3-(tert-Butoxycarbonylamino)phenyl-boronic acid pinacol ester
CID 2773617

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 16727440) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is BVWCMMVUJQHJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17/h5-8H,1-4H3,(H3,15,16,17).
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 262.12 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 16727440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).