N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C14H18BCl2NO3 — CID 75486283

IUPACN-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BCl2NO3/c1-8(19)18-12-7-11(17)10(16)6-9(12)15-20-13(2,3)14(4,5)21-15/h6-7H,1-5H3,(H,18,19)
InChIKeyXPRJIWWYFXBYFL-UHFFFAOYSA-N
MW330.02 g/mol
LogP3.25
Rot. Bonds2

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

N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 75486283) has the molecular formula C14H18BCl2NO3 and a molecular weight of 330.02 g/mol. Its IUPAC name is N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID75486283
Molecular FormulaC14H18BCl2NO3
Molecular Weight330.02 g/mol
Exact Mass329.08
IUPAC NameN-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BCl2NO3/c1-8(19)18-12-7-11(17)10(16)6-9(12)15-20-13(2,3)14(4,5)21-15/h6-7H,1-5H3,(H,18,19)
InChIKeyXPRJIWWYFXBYFL-UHFFFAOYSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.02
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-5-chlorophenyl)acetamide;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159648764
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 156594464
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 169110043
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 164653314
[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 67351915
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
N-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 76850024
N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 167461806
2-acetamido-5-chlorobenzene-1,4-disulfonyl chloride
CID 91622942
2-acetamido-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 163208251
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 75486283) is N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC(=O)Nc1cc(Cl)c(Cl)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is XPRJIWWYFXBYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BCl2NO3/c1-8(19)18-12-7-11(17)10(16)6-9(12)15-20-13(2,3)14(4,5)21-15/h6-7H,1-5H3,(H,18,19).
What are the key properties of N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 330.02 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 75486283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).