[(E)-2-(4-nitrophenyl)ethenyl]boronic acid

C8H8BNO4 — CID 6031418

IUPAC[(E)-2-(4-nitrophenyl)ethenyl]boronic acid
SMILESO=[N+]([O-])c1ccc(/C=C/B(O)O)cc1
InChIInChI=1S/C8H8BNO4/c11-9(12)6-5-7-1-3-8(4-2-7)10(13)14/h1-6,11-12H/b6-5+
InChIKeyNJQFURAXZKRVCN-AATRIKPKSA-N
MW192.97 g/mol
LogP0.62
Rot. Bonds3

About [(E)-2-(4-nitrophenyl)ethenyl]boronic acid

[(E)-2-(4-nitrophenyl)ethenyl]boronic acid (PubChem CID 6031418) has the molecular formula C8H8BNO4 and a molecular weight of 192.97 g/mol. Its IUPAC name is [(E)-2-(4-nitrophenyl)ethenyl]boronic acid.

Molecular Properties

Compound Name[(E)-2-(4-nitrophenyl)ethenyl]boronic acid
PubChem CID6031418
Molecular FormulaC8H8BNO4
Molecular Weight192.97 g/mol
Exact Mass193.05
IUPAC Name[(E)-2-(4-nitrophenyl)ethenyl]boronic acid
SMILESO=[N+]([O-])c1ccc(/C=C/B(O)O)cc1
InChIInChI=1S/C8H8BNO4/c11-9(12)6-5-7-1-3-8(4-2-7)10(13)14/h1-6,11-12H/b6-5+
InChIKeyNJQFURAXZKRVCN-AATRIKPKSA-N
XLogP0.62
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.97
LogP ≤ 50.62
H-Bond Donors ≤ 52
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'}

Analyze [(E)-2-(4-nitrophenyl)ethenyl]boronic acid 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-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene
CID 143668181
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid
CID 132533795
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-nitrophenyl)ethenyl]boronic acid?
The IUPAC name of [(E)-2-(4-nitrophenyl)ethenyl]boronic acid (CID 6031418) is [(E)-2-(4-nitrophenyl)ethenyl]boronic acid.
What is the SMILES notation for [(E)-2-(4-nitrophenyl)ethenyl]boronic acid?
The canonical SMILES for [(E)-2-(4-nitrophenyl)ethenyl]boronic acid is O=[N+]([O-])c1ccc(/C=C/B(O)O)cc1.
What is the InChIKey of [(E)-2-(4-nitrophenyl)ethenyl]boronic acid?
The InChIKey is NJQFURAXZKRVCN-AATRIKPKSA-N. The full InChI is InChI=1S/C8H8BNO4/c11-9(12)6-5-7-1-3-8(4-2-7)10(13)14/h1-6,11-12H/b6-5+.
What are the key properties of [(E)-2-(4-nitrophenyl)ethenyl]boronic acid?
[(E)-2-(4-nitrophenyl)ethenyl]boronic acid has a molecular weight of 192.97 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-nitrophenyl)ethenyl]boronic acid is sourced from PubChem (CID 6031418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).