2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C13H18BNO4 — CID 169115117

IUPAC2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(C=O)c(NO)c2)OC1(C)C
InChIInChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-6-5-9(8-16)11(7-10)15-17/h5-8,15,17H,1-4H3
InChIKeyUESRWCPIJJZRLJ-UHFFFAOYSA-N
MW263.10 g/mol
LogP1.60
Rot. Bonds3

About 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 169115117) has the molecular formula C13H18BNO4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID169115117
Molecular FormulaC13H18BNO4
Molecular Weight263.10 g/mol
Exact Mass263.13
IUPAC Name2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(C=O)c(NO)c2)OC1(C)C
InChIInChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-6-5-9(8-16)11(7-10)15-17/h5-8,15,17H,1-4H3
InChIKeyUESRWCPIJJZRLJ-UHFFFAOYSA-N
XLogP1.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide
CID 174086215
[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea
CID 169359319
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-trimethylsilyloxybenzaldehyde
CID 167729950
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
2-(furan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 168528018
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
2-acetamido-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 163208251
2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 11244224

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 169115117) is 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2ccc(C=O)c(NO)c2)OC1(C)C.
What is the InChIKey of 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is UESRWCPIJJZRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-6-5-9(8-16)11(7-10)15-17/h5-8,15,17H,1-4H3.
What are the key properties of 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 263.10 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 169115117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).