4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane

C14H18BNO4 — CID 85382158

IUPAC4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C=Cc2cccc([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-8-11-6-5-7-12(10-11)16(17)18/h5-10H,1-4H3
InChIKeyJVIRYYKYGQOSPF-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.24
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane (PubChem CID 85382158) has the molecular formula C14H18BNO4 and a molecular weight of 275.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
PubChem CID85382158
Molecular FormulaC14H18BNO4
Molecular Weight275.11 g/mol
Exact Mass275.13
IUPAC Name4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C=Cc2cccc([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-8-11-6-5-7-12(10-11)16(17)18/h5-10H,1-4H3
InChIKeyJVIRYYKYGQOSPF-UHFFFAOYSA-N
XLogP3.24
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 53.24
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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Related Compounds

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789389
N-hydroxy-1-(3-nitrophenyl)methanimine oxide
CID 12527293
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
CID 139240145
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
CID 6447775

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane (CID 85382158) is 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane is CC1(C)OB(C=Cc2cccc([N+](=O)[O-])c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane?
The InChIKey is JVIRYYKYGQOSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-8-11-6-5-7-12(10-11)16(17)18/h5-10H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane has a molecular weight of 275.11 g/mol, XLogP of 3.24, 3 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-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 85382158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).