2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C18H24BNO4 — CID 131744711

IUPAC2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)COC1
InChIInChI=1S/C18H24BNO4/c1-16(2)17(3,4)24-19(23-16)14-6-7-15(13(8-14)9-20)22-12-18(5)10-21-11-18/h6-8H,10-12H2,1-5H3
InChIKeyMJCCEHJUOSMDBQ-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.27
Rot. Bonds4

About 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 131744711) has the molecular formula C18H24BNO4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID131744711
Molecular FormulaC18H24BNO4
Molecular Weight329.20 g/mol
Exact Mass329.18
IUPAC Name2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)COC1
InChIInChI=1S/C18H24BNO4/c1-16(2)17(3,4)24-19(23-16)14-6-7-15(13(8-14)9-20)22-12-18(5)10-21-11-18/h6-8H,10-12H2,1-5H3
InChIKeyMJCCEHJUOSMDBQ-UHFFFAOYSA-N
XLogP2.27
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 145223877
2-(propylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 167723460
4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
CID 58151419
[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 154466778
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 166140187
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
CID 140760830
3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161013250
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 133062626

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 131744711) is 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)COC1.
What is the InChIKey of 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is MJCCEHJUOSMDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO4/c1-16(2)17(3,4)24-19(23-16)14-6-7-15(13(8-14)9-20)22-12-18(5)10-21-11-18/h6-8H,10-12H2,1-5H3.
What are the key properties of 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 329.20 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 131744711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).