2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C16H25BN2O5 — CID 140961356

IUPAC2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)COc1c(B2OC(C)(C)C(C)(C)O2)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C16H25BN2O5/c1-10(2)9-22-14-11(7-8-12(13(14)18)19(20)21)17-23-15(3,4)16(5,6)24-17/h7-8,10H,9,18H2,1-6H3
InChIKeyHKRYIXZJMNBRFN-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.51
Rot. Bonds5

About 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 140961356) has the molecular formula C16H25BN2O5 and a molecular weight of 336.20 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID140961356
Molecular FormulaC16H25BN2O5
Molecular Weight336.20 g/mol
Exact Mass336.19
IUPAC Name2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)COc1c(B2OC(C)(C)C(C)(C)O2)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C16H25BN2O5/c1-10(2)9-22-14-11(7-8-12(13(14)18)19(20)21)17-23-15(3,4)16(5,6)24-17/h7-8,10H,9,18H2,1-6H3
InChIKeyHKRYIXZJMNBRFN-UHFFFAOYSA-N
XLogP2.51
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 140961356) is 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)COc1c(B2OC(C)(C)C(C)(C)O2)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is HKRYIXZJMNBRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O5/c1-10(2)9-22-14-11(7-8-12(13(14)18)19(20)21)17-23-15(3,4)16(5,6)24-17/h7-8,10H,9,18H2,1-6H3.
What are the key properties of 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 336.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 140961356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).