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

C13H18BNO3 — CID 77230989

IUPAC2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(N)c(C=O)c2)OC1(C)C
InChIInChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h5-8H,15H2,1-4H3
InChIKeyJAPHBZZZSMLYAU-UHFFFAOYSA-N
MW247.10 g/mol
LogP1.38
Rot. Bonds2

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

2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 77230989) has the molecular formula C13H18BNO3 and a molecular weight of 247.10 g/mol. Its IUPAC name is 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID77230989
Molecular FormulaC13H18BNO3
Molecular Weight247.10 g/mol
Exact Mass247.14
IUPAC Name2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(N)c(C=O)c2)OC1(C)C
InChIInChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h5-8H,15H2,1-4H3
InChIKeyJAPHBZZZSMLYAU-UHFFFAOYSA-N
XLogP1.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 77230989) is 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2ccc(N)c(C=O)c2)OC1(C)C.
What is the InChIKey of 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is JAPHBZZZSMLYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h5-8H,15H2,1-4H3.
What are the key properties of 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 247.10 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 77230989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).