3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile

C13H16BNO3 — CID 11565001

IUPAC3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1B1OCC(C)(C)CO1
InChIInChI=1S/C13H16BNO3/c1-13(2)8-17-14(18-9-13)11-6-10(7-15)4-5-12(11)16-3/h4-6H,8-9H2,1-3H3
InChIKeyKIKGMLARXZSIQJ-UHFFFAOYSA-N
MW245.09 g/mol
LogP1.34
Rot. Bonds2

About 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile

3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile (PubChem CID 11565001) has the molecular formula C13H16BNO3 and a molecular weight of 245.09 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile
PubChem CID11565001
Molecular FormulaC13H16BNO3
Molecular Weight245.09 g/mol
Exact Mass245.12
IUPAC Name3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1B1OCC(C)(C)CO1
InChIInChI=1S/C13H16BNO3/c1-13(2)8-17-14(18-9-13)11-6-10(7-15)4-5-12(11)16-3/h4-6H,8-9H2,1-3H3
InChIKeyKIKGMLARXZSIQJ-UHFFFAOYSA-N
XLogP1.34
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile
CID 22285322
3-methoxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170904519
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile
CID 116521820
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 11665663
4-methoxy-3-(oxetan-3-yloxy)benzonitrile
CID 117293213
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane
CID 157072767
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile?
The IUPAC name of 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile (CID 11565001) is 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1B1OCC(C)(C)CO1.
What is the InChIKey of 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile?
The InChIKey is KIKGMLARXZSIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO3/c1-13(2)8-17-14(18-9-13)11-6-10(7-15)4-5-12(11)16-3/h4-6H,8-9H2,1-3H3.
What are the key properties of 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile?
3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile has a molecular weight of 245.09 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 11565001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).