2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile

C15H17BN2O2 — CID 56973168

IUPAC2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
SMILESCc1c(C#N)cc(B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C15H17BN2O2/c1-10-11(8-17)6-13(7-12(10)9-18)16-19-14(2,3)15(4,5)20-16/h6-7H,1-5H3
InChIKeyHVHSNHGPIINTRT-UHFFFAOYSA-N
MW268.12 g/mol
LogP2.04
Rot. Bonds1

About 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile

2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 56973168) has the molecular formula C15H17BN2O2 and a molecular weight of 268.12 g/mol. Its IUPAC name is 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
PubChem CID56973168
Molecular FormulaC15H17BN2O2
Molecular Weight268.12 g/mol
Exact Mass268.14
IUPAC Name2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
SMILESCc1c(C#N)cc(B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C15H17BN2O2/c1-10-11(8-17)6-13(7-12(10)9-18)16-19-14(2,3)15(4,5)20-16/h6-7H,1-5H3
InChIKeyHVHSNHGPIINTRT-UHFFFAOYSA-N
XLogP2.04
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.04
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-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile
CID 137346776
2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile
CID 90338007
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile
CID 140842248
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2-(propylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 167723460
2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847702
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 166140187
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-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile (CID 56973168) is 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile is Cc1c(C#N)cc(B2OC(C)(C)C(C)(C)O2)cc1C#N.
What is the InChIKey of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is HVHSNHGPIINTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O2/c1-10-11(8-17)6-13(7-12(10)9-18)16-19-14(2,3)15(4,5)20-16/h6-7H,1-5H3.
What are the key properties of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile?
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 268.12 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 56973168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).