(8-nitronaphthalen-2-yl)boronic acid

C10H8BNO4 — CID 163207362

IUPAC(8-nitronaphthalen-2-yl)boronic acid
SMILESO=[N+]([O-])c1cccc2ccc(B(O)O)cc12
InChIInChI=1S/C10H8BNO4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6,13-14H
InChIKeyPLMRTYQHKIWRDE-UHFFFAOYSA-N
MW216.99 g/mol
LogP0.43
Rot. Bonds2

About (8-nitronaphthalen-2-yl)boronic acid

(8-nitronaphthalen-2-yl)boronic acid (PubChem CID 163207362) has the molecular formula C10H8BNO4 and a molecular weight of 216.99 g/mol. Its IUPAC name is (8-nitronaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(8-nitronaphthalen-2-yl)boronic acid
PubChem CID163207362
Molecular FormulaC10H8BNO4
Molecular Weight216.99 g/mol
Exact Mass217.05
IUPAC Name(8-nitronaphthalen-2-yl)boronic acid
SMILESO=[N+]([O-])c1cccc2ccc(B(O)O)cc12
InChIInChI=1S/C10H8BNO4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6,13-14H
InChIKeyPLMRTYQHKIWRDE-UHFFFAOYSA-N
XLogP0.43
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.99
LogP ≤ 50.43
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'}

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Related Compounds

N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
1-nitronaphthalene;hydrate
CID 174470741
8-nitronaphthalene-2-carbonitrile
CID 12060830
3-(8-nitronaphthalen-2-yl)propan-1-ol
CID 53483211
(4-methyl-3-nitrophenyl)boronic acid
CID 2773515
formonitrile;1-nitronaphthalene
CID 174387830
(8-nitronaphthalen-2-yl) sulfite
CID 174883830
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
4-nitrophenanthrene
CID 139058403
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
(4-carbazol-9-yl-3-nitrophenyl)boronic acid
CID 140776277
[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid
CID 18979388

Frequently Asked Questions

What is the IUPAC name of (8-nitronaphthalen-2-yl)boronic acid?
The IUPAC name of (8-nitronaphthalen-2-yl)boronic acid (CID 163207362) is (8-nitronaphthalen-2-yl)boronic acid.
What is the SMILES notation for (8-nitronaphthalen-2-yl)boronic acid?
The canonical SMILES for (8-nitronaphthalen-2-yl)boronic acid is O=[N+]([O-])c1cccc2ccc(B(O)O)cc12.
What is the InChIKey of (8-nitronaphthalen-2-yl)boronic acid?
The InChIKey is PLMRTYQHKIWRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BNO4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6,13-14H.
What are the key properties of (8-nitronaphthalen-2-yl)boronic acid?
(8-nitronaphthalen-2-yl)boronic acid has a molecular weight of 216.99 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-nitronaphthalen-2-yl)boronic acid is sourced from PubChem (CID 163207362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).