2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline

C11H14BN2O4+ — CID 152752164

IUPAC2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline
SMILES[CH2+]C1(C)COB(c2ccc([N+](=O)[O-])cc2N)OC1
InChIInChI=1S/C11H14BN2O4/c1-11(2)6-17-12(18-7-11)9-4-3-8(14(15)16)5-10(9)13/h3-5H,1,6-7,13H2,2H3/q+1
InChIKeyPLYKQPQAZSEOFN-UHFFFAOYSA-N
MW249.06 g/mol
LogP0.76
Rot. Bonds2

About 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline

2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline (PubChem CID 152752164) has the molecular formula C11H14BN2O4+ and a molecular weight of 249.06 g/mol. Its IUPAC name is 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline
PubChem CID152752164
Molecular FormulaC11H14BN2O4+
Molecular Weight249.06 g/mol
Exact Mass249.10
IUPAC Name2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline
SMILES[CH2+]C1(C)COB(c2ccc([N+](=O)[O-])cc2N)OC1
InChIInChI=1S/C11H14BN2O4/c1-11(2)6-17-12(18-7-11)9-4-3-8(14(15)16)5-10(9)13/h3-5H,1,6-7,13H2,2H3/q+1
InChIKeyPLYKQPQAZSEOFN-UHFFFAOYSA-N
XLogP0.76
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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'}

Analyze 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-2-(trideuteriomethyl)aniline
CID 59470960
4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline
CID 143433345
2-methyl-5-nitroaniline sulfate
CID 20841862
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
2-hydrazinyl-5-nitroaniline
CID 130769325
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526
aniline;2-methyl-5-nitroaniline
CID 154966094
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
CID 62506629
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
bis((2-amino-4-nitrophenyl)azanium) dichloride
CID 139061859
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine
CID 134096625

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline?
The IUPAC name of 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline (CID 152752164) is 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline.
What is the SMILES notation for 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline?
The canonical SMILES for 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline is [CH2+]C1(C)COB(c2ccc([N+](=O)[O-])cc2N)OC1.
What is the InChIKey of 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline?
The InChIKey is PLYKQPQAZSEOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BN2O4/c1-11(2)6-17-12(18-7-11)9-4-3-8(14(15)16)5-10(9)13/h3-5H,1,6-7,13H2,2H3/q+1.
What are the key properties of 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline?
2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline has a molecular weight of 249.06 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline is sourced from PubChem (CID 152752164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).