2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide

C16H25BN2O3 — CID 141421463

IUPAC2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide
SMILESCC1(C)OB(CCCc2ccccc2C(=O)NN)OC1(C)C
InChIInChI=1S/C16H25BN2O3/c1-15(2)16(3,4)22-17(21-15)11-7-9-12-8-5-6-10-13(12)14(20)19-18/h5-6,8,10H,7,9,11,18H2,1-4H3,(H,19,20)
InChIKeyLVOHLPKNRJPQHY-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.31
Rot. Bonds5

About 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide (PubChem CID 141421463) has the molecular formula C16H25BN2O3 and a molecular weight of 304.20 g/mol. Its IUPAC name is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide.

Molecular Properties

Compound Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide
PubChem CID141421463
Molecular FormulaC16H25BN2O3
Molecular Weight304.20 g/mol
Exact Mass304.20
IUPAC Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide
SMILESCC1(C)OB(CCCc2ccccc2C(=O)NN)OC1(C)C
InChIInChI=1S/C16H25BN2O3/c1-15(2)16(3,4)22-17(21-15)11-7-9-12-8-5-6-10-13(12)14(20)19-18/h5-6,8,10H,7,9,11,18H2,1-4H3,(H,19,20)
InChIKeyLVOHLPKNRJPQHY-UHFFFAOYSA-N
XLogP2.31
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide?
The IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide (CID 141421463) is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide.
What is the SMILES notation for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide?
The canonical SMILES for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide is CC1(C)OB(CCCc2ccccc2C(=O)NN)OC1(C)C.
What is the InChIKey of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide?
The InChIKey is LVOHLPKNRJPQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O3/c1-15(2)16(3,4)22-17(21-15)11-7-9-12-8-5-6-10-13(12)14(20)19-18/h5-6,8,10H,7,9,11,18H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide?
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide has a molecular weight of 304.20 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide is sourced from PubChem (CID 141421463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).