2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide

C14H21BN2O3 — CID 66524077

IUPAC2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
SMILESCC1(C)OB(c2cccc(CC(=O)NN)c2)OC1(C)C
InChIInChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)11-7-5-6-10(8-11)9-12(18)17-16/h5-8H,9,16H2,1-4H3,(H,17,18)
InChIKeyPZIXFEVCIPTWTN-UHFFFAOYSA-N
MW276.15 g/mol
LogP0.52
Rot. Bonds3

About 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide (PubChem CID 66524077) has the molecular formula C14H21BN2O3 and a molecular weight of 276.15 g/mol. Its IUPAC name is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide.

Molecular Properties

Compound Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
PubChem CID66524077
Molecular FormulaC14H21BN2O3
Molecular Weight276.15 g/mol
Exact Mass276.16
IUPAC Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
SMILESCC1(C)OB(c2cccc(CC(=O)NN)c2)OC1(C)C
InChIInChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)11-7-5-6-10(8-11)9-12(18)17-16/h5-8H,9,16H2,1-4H3,(H,17,18)
InChIKeyPZIXFEVCIPTWTN-UHFFFAOYSA-N
XLogP0.52
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 50.52
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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Related Compounds

[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
1-pyridin-4-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 149014655
[3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 162169495
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 91463085
2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid
CID 123669329
N-(oxolan-3-ylmethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 172876272
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide?
The IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide (CID 66524077) is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide.
What is the SMILES notation for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide?
The canonical SMILES for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide is CC1(C)OB(c2cccc(CC(=O)NN)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide?
The InChIKey is PZIXFEVCIPTWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)11-7-5-6-10(8-11)9-12(18)17-16/h5-8H,9,16H2,1-4H3,(H,17,18).
What are the key properties of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide?
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide has a molecular weight of 276.15 g/mol, XLogP of 0.52, 3 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)phenyl]acetohydrazide is sourced from PubChem (CID 66524077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).