4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane

C16H18BNO4 — CID 75487518

IUPAC4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c([N+](=O)[O-])cccc23)OC1(C)C
InChIInChI=1S/C16H18BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-5-8-12-11(13)7-6-10-14(12)18(19)20/h5-10H,1-4H3
InChIKeyUXFZKGUNTVLPMT-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.05
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane (PubChem CID 75487518) has the molecular formula C16H18BNO4 and a molecular weight of 299.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane
PubChem CID75487518
Molecular FormulaC16H18BNO4
Molecular Weight299.14 g/mol
Exact Mass299.13
IUPAC Name4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c([N+](=O)[O-])cccc23)OC1(C)C
InChIInChI=1S/C16H18BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-5-8-12-11(13)7-6-10-14(12)18(19)20/h5-10H,1-4H3
InChIKeyUXFZKGUNTVLPMT-UHFFFAOYSA-N
XLogP3.05
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane (CID 75487518) is 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c([N+](=O)[O-])cccc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane?
The InChIKey is UXFZKGUNTVLPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-5-8-12-11(13)7-6-10-14(12)18(19)20/h5-10H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 299.14 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(5-nitronaphthalen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 75487518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).