5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole

C13H9BrN4O2 — CID 137448678

IUPAC5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole
SMILESCn1ncc2cc(-c3ncc(Br)cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C13H9BrN4O2/c1-17-11-3-2-8(4-9(11)6-16-17)13-12(18(19)20)5-10(14)7-15-13/h2-7H,1H3
InChIKeyCQEUXCPGNHPCLG-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.31
Rot. Bonds2

About 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole

5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole (PubChem CID 137448678) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole.

Molecular Properties

Compound Name5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole
PubChem CID137448678
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole
SMILESCn1ncc2cc(-c3ncc(Br)cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C13H9BrN4O2/c1-17-11-3-2-8(4-9(11)6-16-17)13-12(18(19)20)5-10(14)7-15-13/h2-7H,1H3
InChIKeyCQEUXCPGNHPCLG-UHFFFAOYSA-N
XLogP3.31
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole?
The IUPAC name of 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole (CID 137448678) is 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole.
What is the SMILES notation for 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole?
The canonical SMILES for 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole is Cn1ncc2cc(-c3ncc(Br)cc3[N+](=O)[O-])ccc21.
What is the InChIKey of 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole?
The InChIKey is CQEUXCPGNHPCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c1-17-11-3-2-8(4-9(11)6-16-17)13-12(18(19)20)5-10(14)7-15-13/h2-7H,1H3.
What are the key properties of 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole?
5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole has a molecular weight of 333.15 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole is sourced from PubChem (CID 137448678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).