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

C13H18BClN2O3 — CID 164653314

IUPAC[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2cc(NC(N)=O)ccc2Cl)OC1(C)C
InChIInChI=1S/C13H18BClN2O3/c1-12(2)13(3,4)20-14(19-12)9-7-8(17-11(16)18)5-6-10(9)15/h5-7H,1-4H3,(H3,16,17,18)
InChIKeyBKHAIOZQIQKBMD-UHFFFAOYSA-N
MW296.56 g/mol
LogP2.13
Rot. Bonds2

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

[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 164653314) has the molecular formula C13H18BClN2O3 and a molecular weight of 296.56 g/mol. Its IUPAC name is [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID164653314
Molecular FormulaC13H18BClN2O3
Molecular Weight296.56 g/mol
Exact Mass296.11
IUPAC Name[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2cc(NC(N)=O)ccc2Cl)OC1(C)C
InChIInChI=1S/C13H18BClN2O3/c1-12(2)13(3,4)20-14(19-12)9-7-8(17-11(16)18)5-6-10(9)15/h5-7H,1-4H3,(H3,16,17,18)
InChIKeyBKHAIOZQIQKBMD-UHFFFAOYSA-N
XLogP2.13
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.56
LogP ≤ 52.13
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

N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 66895871
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 163894758
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide
CID 164655745
N-[3-(tert-butylsulfamoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 142516741
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 75487024
N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 75486283
4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 139030359
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171392933
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131323291
1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 68738175

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 164653314) is [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2cc(NC(N)=O)ccc2Cl)OC1(C)C.
What is the InChIKey of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is BKHAIOZQIQKBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClN2O3/c1-12(2)13(3,4)20-14(19-12)9-7-8(17-11(16)18)5-6-10(9)15/h5-7H,1-4H3,(H3,16,17,18).
What are the key properties of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 296.56 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 164653314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).