4-bromo-3-iodo-1-methyl-5-nitroindazole

C8H5BrIN3O2 — CID 139413975

IUPAC4-bromo-3-iodo-1-methyl-5-nitroindazole
SMILESCn1nc(I)c2c(Br)c([N+](=O)[O-])ccc21
InChIInChI=1S/C8H5BrIN3O2/c1-12-4-2-3-5(13(14)15)7(9)6(4)8(10)11-12/h2-3H,1H3
InChIKeyCVHFLZRSRMWNRW-UHFFFAOYSA-N
MW381.96 g/mol
LogP2.85
Rot. Bonds1

About 4-bromo-3-iodo-1-methyl-5-nitroindazole

4-bromo-3-iodo-1-methyl-5-nitroindazole (PubChem CID 139413975) has the molecular formula C8H5BrIN3O2 and a molecular weight of 381.96 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-methyl-5-nitroindazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-methyl-5-nitroindazole
PubChem CID139413975
Molecular FormulaC8H5BrIN3O2
Molecular Weight381.96 g/mol
Exact Mass380.86
IUPAC Name4-bromo-3-iodo-1-methyl-5-nitroindazole
SMILESCn1nc(I)c2c(Br)c([N+](=O)[O-])ccc21
InChIInChI=1S/C8H5BrIN3O2/c1-12-4-2-3-5(13(14)15)7(9)6(4)8(10)11-12/h2-3H,1H3
InChIKeyCVHFLZRSRMWNRW-UHFFFAOYSA-N
XLogP2.85
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.96
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-methyl-5-nitroindazole?
The IUPAC name of 4-bromo-3-iodo-1-methyl-5-nitroindazole (CID 139413975) is 4-bromo-3-iodo-1-methyl-5-nitroindazole.
What is the SMILES notation for 4-bromo-3-iodo-1-methyl-5-nitroindazole?
The canonical SMILES for 4-bromo-3-iodo-1-methyl-5-nitroindazole is Cn1nc(I)c2c(Br)c([N+](=O)[O-])ccc21.
What is the InChIKey of 4-bromo-3-iodo-1-methyl-5-nitroindazole?
The InChIKey is CVHFLZRSRMWNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrIN3O2/c1-12-4-2-3-5(13(14)15)7(9)6(4)8(10)11-12/h2-3H,1H3.
What are the key properties of 4-bromo-3-iodo-1-methyl-5-nitroindazole?
4-bromo-3-iodo-1-methyl-5-nitroindazole has a molecular weight of 381.96 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-methyl-5-nitroindazole is sourced from PubChem (CID 139413975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).