(5-nitro-1-phenylindazol-4-yl)boronic acid

C13H10BN3O4 — CID 142737459

IUPAC(5-nitro-1-phenylindazol-4-yl)boronic acid
SMILESO=[N+]([O-])c1ccc2c(cnn2-c2ccccc2)c1B(O)O
InChIInChI=1S/C13H10BN3O4/c18-14(19)13-10-8-15-16(9-4-2-1-3-5-9)11(10)6-7-12(13)17(20)21/h1-8,18-19H
InChIKeyFWUZVQUPFAJEQG-UHFFFAOYSA-N
MW283.05 g/mol
LogP0.61
Rot. Bonds3

About (5-nitro-1-phenylindazol-4-yl)boronic acid

(5-nitro-1-phenylindazol-4-yl)boronic acid (PubChem CID 142737459) has the molecular formula C13H10BN3O4 and a molecular weight of 283.05 g/mol. Its IUPAC name is (5-nitro-1-phenylindazol-4-yl)boronic acid.

Molecular Properties

Compound Name(5-nitro-1-phenylindazol-4-yl)boronic acid
PubChem CID142737459
Molecular FormulaC13H10BN3O4
Molecular Weight283.05 g/mol
Exact Mass283.08
IUPAC Name(5-nitro-1-phenylindazol-4-yl)boronic acid
SMILESO=[N+]([O-])c1ccc2c(cnn2-c2ccccc2)c1B(O)O
InChIInChI=1S/C13H10BN3O4/c18-14(19)13-10-8-15-16(9-4-2-1-3-5-9)11(10)6-7-12(13)17(20)21/h1-8,18-19H
InChIKeyFWUZVQUPFAJEQG-UHFFFAOYSA-N
XLogP0.61
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.05
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-4-nitro-1-phenylpyrazole
CID 105481380
4-bromo-5-methyl-1-phenylindazole
CID 74888869
5-methyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 25299287
1-(4-methylphenyl)-4,6-dinitroindazole
CID 3981439
3,5-dinitro-1-phenylindazole
CID 13221051
5-(2,4-dichlorophenyl)-4-nitro-1-phenylpyrazole
CID 15041521
6-nitro-2-phenylphthalazin-1-one
CID 86148503
N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804176
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804190
4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 41241902
4-chloro-1-phenylpyrazolo[3,4-c]pyridine-5-carboxylic acid
CID 122458585
3,3'-diphenyl-10,10'-spirobi[indeno[2,1-e]indazole]
CID 129308481

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1-phenylindazol-4-yl)boronic acid?
The IUPAC name of (5-nitro-1-phenylindazol-4-yl)boronic acid (CID 142737459) is (5-nitro-1-phenylindazol-4-yl)boronic acid.
What is the SMILES notation for (5-nitro-1-phenylindazol-4-yl)boronic acid?
The canonical SMILES for (5-nitro-1-phenylindazol-4-yl)boronic acid is O=[N+]([O-])c1ccc2c(cnn2-c2ccccc2)c1B(O)O.
What is the InChIKey of (5-nitro-1-phenylindazol-4-yl)boronic acid?
The InChIKey is FWUZVQUPFAJEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BN3O4/c18-14(19)13-10-8-15-16(9-4-2-1-3-5-9)11(10)6-7-12(13)17(20)21/h1-8,18-19H.
What are the key properties of (5-nitro-1-phenylindazol-4-yl)boronic acid?
(5-nitro-1-phenylindazol-4-yl)boronic acid has a molecular weight of 283.05 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1-phenylindazol-4-yl)boronic acid is sourced from PubChem (CID 142737459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).