4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane

C18H20BNO5 — CID 138857882

IUPAC4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H20BNO5/c1-17(2)18(3,4)25-19(24-17)13-10-11-15(20(21)22)16(12-13)23-14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyNCXMQVKEXNOIEB-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.69
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 138857882) has the molecular formula C18H20BNO5 and a molecular weight of 341.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane
PubChem CID138857882
Molecular FormulaC18H20BNO5
Molecular Weight341.17 g/mol
Exact Mass341.14
IUPAC Name4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H20BNO5/c1-17(2)18(3,4)25-19(24-17)13-10-11-15(20(21)22)16(12-13)23-14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyNCXMQVKEXNOIEB-UHFFFAOYSA-N
XLogP3.69
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane 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

2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647
2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 11244224
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
CID 112741628
4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane
CID 147855157
5-nitro-2,4-diphenoxypyridine
CID 139217922
tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 58508669
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
2-chloro-5-nitro-4-phenoxypyridine
CID 91620332
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate
CID 102194691

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane (CID 138857882) is 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is NCXMQVKEXNOIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO5/c1-17(2)18(3,4)25-19(24-17)13-10-11-15(20(21)22)16(12-13)23-14-8-6-5-7-9-14/h5-12H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 341.17 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 138857882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).