2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile

C15H17BClN3O2 — CID 150340844

IUPAC2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile
SMILESCC1(C)OB(c2ccc3nn(CC#N)cc3c2Cl)OC1(C)C
InChIInChI=1S/C15H17BClN3O2/c1-14(2)15(3,4)22-16(21-14)11-5-6-12-10(13(11)17)9-20(19-12)8-7-18/h5-6,9H,8H2,1-4H3
InChIKeyGRRHIJQRVSKVER-UHFFFAOYSA-N
MW317.59 g/mol
LogP2.51
Rot. Bonds2

About 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile

2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile (PubChem CID 150340844) has the molecular formula C15H17BClN3O2 and a molecular weight of 317.59 g/mol. Its IUPAC name is 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile
PubChem CID150340844
Molecular FormulaC15H17BClN3O2
Molecular Weight317.59 g/mol
Exact Mass317.11
IUPAC Name2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile
SMILESCC1(C)OB(c2ccc3nn(CC#N)cc3c2Cl)OC1(C)C
InChIInChI=1S/C15H17BClN3O2/c1-14(2)15(3,4)22-16(21-14)11-5-6-12-10(13(11)17)9-20(19-12)8-7-18/h5-6,9H,8H2,1-4H3
InChIKeyGRRHIJQRVSKVER-UHFFFAOYSA-N
XLogP2.51
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile (CID 150340844) is 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile is CC1(C)OB(c2ccc3nn(CC#N)cc3c2Cl)OC1(C)C.
What is the InChIKey of 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile?
The InChIKey is GRRHIJQRVSKVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BClN3O2/c1-14(2)15(3,4)22-16(21-14)11-5-6-12-10(13(11)17)9-20(19-12)8-7-18/h5-6,9H,8H2,1-4H3.
What are the key properties of 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile?
2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile has a molecular weight of 317.59 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile is sourced from PubChem (CID 150340844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).