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

C19H20BNO6 — CID 59525492

IUPAC4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2cc(Oc3cccc([N+](=O)[O-])c3)ccc2C=O)OC1(C)C
InChIInChI=1S/C19H20BNO6/c1-18(2)19(3,4)27-20(26-18)17-11-16(9-8-13(17)12-22)25-15-7-5-6-14(10-15)21(23)24/h5-12H,1-4H3
InChIKeyADTHDECFRYAVSI-UHFFFAOYSA-N
MW369.18 g/mol
LogP3.50
Rot. Bonds5

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

4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 59525492) has the molecular formula C19H20BNO6 and a molecular weight of 369.18 g/mol. Its IUPAC name is 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID59525492
Molecular FormulaC19H20BNO6
Molecular Weight369.18 g/mol
Exact Mass369.14
IUPAC Name4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2cc(Oc3cccc([N+](=O)[O-])c3)ccc2C=O)OC1(C)C
InChIInChI=1S/C19H20BNO6/c1-18(2)19(3,4)27-20(26-18)17-11-16(9-8-13(17)12-22)25-15-7-5-6-14(10-15)21(23)24/h5-12H,1-4H3
InChIKeyADTHDECFRYAVSI-UHFFFAOYSA-N
XLogP3.50
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157476819
CID 89135043
CID 89135043
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
CID 167740881
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride
CID 161385936
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
CID 10247796
2-methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 124636438
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
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 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 59525492) is 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2cc(Oc3cccc([N+](=O)[O-])c3)ccc2C=O)OC1(C)C.
What is the InChIKey of 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is ADTHDECFRYAVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BNO6/c1-18(2)19(3,4)27-20(26-18)17-11-16(9-8-13(17)12-22)25-15-7-5-6-14(10-15)21(23)24/h5-12H,1-4H3.
What are the key properties of 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 369.18 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 59525492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).