(3-nitronaphthalen-2-yl)boronic acid

C10H8BNO4 — CID 140905609

IUPAC(3-nitronaphthalen-2-yl)boronic acid
SMILESO=[N+]([O-])c1cc2ccccc2cc1B(O)O
InChIInChI=1S/C10H8BNO4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6,13-14H
InChIKeyCPWXJRIJAWHAHN-UHFFFAOYSA-N
MW216.99 g/mol
LogP0.43
Rot. Bonds2

About (3-nitronaphthalen-2-yl)boronic acid

(3-nitronaphthalen-2-yl)boronic acid (PubChem CID 140905609) has the molecular formula C10H8BNO4 and a molecular weight of 216.99 g/mol. Its IUPAC name is (3-nitronaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(3-nitronaphthalen-2-yl)boronic acid
PubChem CID140905609
Molecular FormulaC10H8BNO4
Molecular Weight216.99 g/mol
Exact Mass217.05
IUPAC Name(3-nitronaphthalen-2-yl)boronic acid
SMILESO=[N+]([O-])c1cc2ccccc2cc1B(O)O
InChIInChI=1S/C10H8BNO4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6,13-14H
InChIKeyCPWXJRIJAWHAHN-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

(5-naphthalen-2-yl-2-nitrophenyl)boronic acid
CID 140808573
2,3-dinitrohexacene
CID 101108857
3-nitronaphthalen-2-ol
CID 15859501
3-nitronaphthalene-2-carbaldehyde
CID 12069028
(3-nitronaphthalen-2-yl)methanol
CID 4076989
(2-hydroxy-3-nitrophenyl)boronic acid
CID 91825807
[4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid
CID 67451844
(4-carbamoyl-2-nitrophenyl)boronic acid
CID 131396967
(8-nitronaphthalen-2-yl)boronic acid
CID 163207362
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
1,2,3-trinitronaphthalene
CID 22719066
(2,3,4-trichloro-5-nitrophenyl)boronic acid
CID 46738897

Frequently Asked Questions

What is the IUPAC name of (3-nitronaphthalen-2-yl)boronic acid?
The IUPAC name of (3-nitronaphthalen-2-yl)boronic acid (CID 140905609) is (3-nitronaphthalen-2-yl)boronic acid.
What is the SMILES notation for (3-nitronaphthalen-2-yl)boronic acid?
The canonical SMILES for (3-nitronaphthalen-2-yl)boronic acid is O=[N+]([O-])c1cc2ccccc2cc1B(O)O.
What is the InChIKey of (3-nitronaphthalen-2-yl)boronic acid?
The InChIKey is CPWXJRIJAWHAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BNO4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6,13-14H.
What are the key properties of (3-nitronaphthalen-2-yl)boronic acid?
(3-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 (3-nitronaphthalen-2-yl)boronic acid is sourced from PubChem (CID 140905609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).