5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid

C16H12BBrCl4N4O2 — CID 157380115

IUPAC5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid
SMILESCn1nc2ccc(B(O)O)c(Cl)c2c1Cl.Cn1nc2ccc(Br)c(Cl)c2c1Cl
InChIInChI=1S/C8H7BCl2N2O2.C8H5BrCl2N2/c1-13-8(11)6-5(12-13)3-2-4(7(6)10)9(14)15;1-13-8(11)6-5(12-13)3-2-4(9)7(6)10/h2-3,14-15H,1H3;2-3H,1H3
InChIKeyBKTYOAMVQGBXTH-UHFFFAOYSA-N
MW524.83 g/mol
LogP4.20
Rot. Bonds1

About 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid

5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid (PubChem CID 157380115) has the molecular formula C16H12BBrCl4N4O2 and a molecular weight of 524.83 g/mol. Its IUPAC name is 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid.

Molecular Properties

Compound Name5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid
PubChem CID157380115
Molecular FormulaC16H12BBrCl4N4O2
Molecular Weight524.83 g/mol
Exact Mass521.90
IUPAC Name5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid
SMILESCn1nc2ccc(B(O)O)c(Cl)c2c1Cl.Cn1nc2ccc(Br)c(Cl)c2c1Cl
InChIInChI=1S/C8H7BCl2N2O2.C8H5BrCl2N2/c1-13-8(11)6-5(12-13)3-2-4(7(6)10)9(14)15;1-13-8(11)6-5(12-13)3-2-4(9)7(6)10/h2-3,14-15H,1H3;2-3H,1H3
InChIKeyBKTYOAMVQGBXTH-UHFFFAOYSA-N
XLogP4.20
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-4-chloro-2-ethyl-3-fluoroindazole
CID 146307953
5-Bromo-3,4-dichloro-2-(fluoromethyl)indazole
CID 146308000
5-Bromo-4-chloro-3-fluoro-2-methylindazole
CID 164860407
5-Bromo-4-chloro-1-methyl-1H-indazole
CID 84705237
5-Bromo-3,4-dichloro-2-methyl-2H-indazole
CID 146307929
5-Bromo-4-chloro-2,3-dimethyl-indazole
CID 146307932
2-(5-Bromo-4-chloro-2-methylindazol-3-yl)acetonitrile
CID 149967533
5-Bromo-4-chloro-3-(chloromethyl)-2-methylindazole
CID 150192586
5-Bromo-4-chloro-2-[(1-methylpyrazol-3-yl)methyl]indazole
CID 150972694
5-Bromo-3,4-dichloro-2-ethylindazole
CID 151669356
5-Bromo-3,4-dichloro-1-methyl-indazole
CID 156475750
5-Bromo-4-chloro-2-methyl-indazole-3-carbonitrile
CID 156674023

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid?
The IUPAC name of 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid (CID 157380115) is 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid.
What is the SMILES notation for 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid?
The canonical SMILES for 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid is Cn1nc2ccc(B(O)O)c(Cl)c2c1Cl.Cn1nc2ccc(Br)c(Cl)c2c1Cl.
What is the InChIKey of 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid?
The InChIKey is BKTYOAMVQGBXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BCl2N2O2.C8H5BrCl2N2/c1-13-8(11)6-5(12-13)3-2-4(7(6)10)9(14)15;1-13-8(11)6-5(12-13)3-2-4(9)7(6)10/h2-3,14-15H,1H3;2-3H,1H3.
What are the key properties of 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid?
5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid has a molecular weight of 524.83 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid is sourced from PubChem (CID 157380115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).