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

C14H17BClNO2 — CID 86222902

IUPAC2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
SMILESCC1(C)OB(c2ccc(CC#N)c(Cl)c2)OC1(C)C
InChIInChI=1S/C14H17BClNO2/c1-13(2)14(3,4)19-15(18-13)11-6-5-10(7-8-17)12(16)9-11/h5-6,9H,7H2,1-4H3
InChIKeyFZGGSFHILQIOHL-UHFFFAOYSA-N
MW277.56 g/mol
LogP2.71
Rot. Bonds2

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

2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile (PubChem CID 86222902) has the molecular formula C14H17BClNO2 and a molecular weight of 277.56 g/mol. Its IUPAC name is 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
PubChem CID86222902
Molecular FormulaC14H17BClNO2
Molecular Weight277.56 g/mol
Exact Mass277.10
IUPAC Name2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
SMILESCC1(C)OB(c2ccc(CC#N)c(Cl)c2)OC1(C)C
InChIInChI=1S/C14H17BClNO2/c1-13(2)14(3,4)19-15(18-13)11-6-5-10(7-8-17)12(16)9-11/h5-6,9H,7H2,1-4H3
InChIKeyFZGGSFHILQIOHL-UHFFFAOYSA-N
XLogP2.71
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
CID 162341398
[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile
CID 142604380
2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 59189593
2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 140668705
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59126938
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 167740168
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 131422275
2-(propylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 167723460
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
2-[1,3-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azulen-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101492052

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile (CID 86222902) is 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile is CC1(C)OB(c2ccc(CC#N)c(Cl)c2)OC1(C)C.
What is the InChIKey of 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The InChIKey is FZGGSFHILQIOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClNO2/c1-13(2)14(3,4)19-15(18-13)11-6-5-10(7-8-17)12(16)9-11/h5-6,9H,7H2,1-4H3.
What are the key properties of 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile has a molecular weight of 277.56 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 86222902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).