2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C18H26BNO4 — CID 145223877

IUPAC2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCCC(CCO)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C18H26BNO4/c1-6-15(9-10-21)22-16-8-7-14(11-13(16)12-20)19-23-17(2,3)18(4,5)24-19/h7-8,11,15,21H,6,9-10H2,1-5H3
InChIKeyNSHNSAACPNGANI-UHFFFAOYSA-N
MW331.22 g/mol
LogP2.40
Rot. Bonds6

About 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 145223877) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID145223877
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Name2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCCC(CCO)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C18H26BNO4/c1-6-15(9-10-21)22-16-8-7-14(11-13(16)12-20)19-23-17(2,3)18(4,5)24-19/h7-8,11,15,21H,6,9-10H2,1-5H3
InChIKeyNSHNSAACPNGANI-UHFFFAOYSA-N
XLogP2.40
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131744711
2-(propylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 167723460
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
[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
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
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
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747058
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158780483
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
CID 140760830
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747049

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 145223877) is 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CCC(CCO)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N.
What is the InChIKey of 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is NSHNSAACPNGANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-6-15(9-10-21)22-16-8-7-14(11-13(16)12-20)19-23-17(2,3)18(4,5)24-19/h7-8,11,15,21H,6,9-10H2,1-5H3.
What are the key properties of 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 331.22 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 145223877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).