3-iodo-1-(5-nitro-3-pyridinyl)indazole

C12H7IN4O2 — CID 167447455

IUPAC3-iodo-1-(5-nitro-3-pyridinyl)indazole
SMILESO=[N+]([O-])c1cncc(-n2nc(I)c3ccccc32)c1
InChIInChI=1S/C12H7IN4O2/c13-12-10-3-1-2-4-11(10)16(15-12)8-5-9(17(18)19)7-14-6-8/h1-7H
InChIKeyBKRFFGSTSJTWAP-UHFFFAOYSA-N
MW366.12 g/mol
LogP2.93
Rot. Bonds2

About 3-iodo-1-(5-nitro-3-pyridinyl)indazole

3-iodo-1-(5-nitro-3-pyridinyl)indazole (PubChem CID 167447455) has the molecular formula C12H7IN4O2 and a molecular weight of 366.12 g/mol. Its IUPAC name is 3-iodo-1-(5-nitro-3-pyridinyl)indazole.

Molecular Properties

Compound Name3-iodo-1-(5-nitro-3-pyridinyl)indazole
PubChem CID167447455
Molecular FormulaC12H7IN4O2
Molecular Weight366.12 g/mol
Exact Mass365.96
IUPAC Name3-iodo-1-(5-nitro-3-pyridinyl)indazole
SMILESO=[N+]([O-])c1cncc(-n2nc(I)c3ccccc32)c1
InChIInChI=1S/C12H7IN4O2/c13-12-10-3-1-2-4-11(10)16(15-12)8-5-9(17(18)19)7-14-6-8/h1-7H
InChIKeyBKRFFGSTSJTWAP-UHFFFAOYSA-N
XLogP2.93
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.12
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-iodo-1-(5-nitro-3-pyridinyl)indazole?
The IUPAC name of 3-iodo-1-(5-nitro-3-pyridinyl)indazole (CID 167447455) is 3-iodo-1-(5-nitro-3-pyridinyl)indazole.
What is the SMILES notation for 3-iodo-1-(5-nitro-3-pyridinyl)indazole?
The canonical SMILES for 3-iodo-1-(5-nitro-3-pyridinyl)indazole is O=[N+]([O-])c1cncc(-n2nc(I)c3ccccc32)c1.
What is the InChIKey of 3-iodo-1-(5-nitro-3-pyridinyl)indazole?
The InChIKey is BKRFFGSTSJTWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IN4O2/c13-12-10-3-1-2-4-11(10)16(15-12)8-5-9(17(18)19)7-14-6-8/h1-7H.
What are the key properties of 3-iodo-1-(5-nitro-3-pyridinyl)indazole?
3-iodo-1-(5-nitro-3-pyridinyl)indazole has a molecular weight of 366.12 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(5-nitro-3-pyridinyl)indazole is sourced from PubChem (CID 167447455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).