3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C14H17BClNO3 — CID 172645172

IUPAC3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCOc1c(Cl)cc(C#N)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H17BClNO3/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)7-11(16)12(10)18-5/h6-7H,1-5H3
InChIKeyGQYPFNSMEUVDJM-UHFFFAOYSA-N
MW293.56 g/mol
LogP2.52
Rot. Bonds2

About 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 172645172) has the molecular formula C14H17BClNO3 and a molecular weight of 293.56 g/mol. Its IUPAC name is 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID172645172
Molecular FormulaC14H17BClNO3
Molecular Weight293.56 g/mol
Exact Mass293.10
IUPAC Name3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCOc1c(Cl)cc(C#N)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H17BClNO3/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)7-11(16)12(10)18-5/h6-7H,1-5H3
InChIKeyGQYPFNSMEUVDJM-UHFFFAOYSA-N
XLogP2.52
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.56
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 172645172) is 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is COc1c(Cl)cc(C#N)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is GQYPFNSMEUVDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClNO3/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)7-11(16)12(10)18-5/h6-7H,1-5H3.
What are the key properties of 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 293.56 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 172645172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).