1-butyl-6-nitroindazole

C11H13N3O2 — CID 155169975

IUPAC1-butyl-6-nitroindazole
SMILESCCCCn1ncc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H13N3O2/c1-2-3-6-13-11-7-10(14(15)16)5-4-9(11)8-12-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOQKZSCPXDZAAMS-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.74
Rot. Bonds4

About 1-butyl-6-nitroindazole

1-butyl-6-nitroindazole (PubChem CID 155169975) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-butyl-6-nitroindazole.

Molecular Properties

Compound Name1-butyl-6-nitroindazole
PubChem CID155169975
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-butyl-6-nitroindazole
SMILESCCCCn1ncc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H13N3O2/c1-2-3-6-13-11-7-10(14(15)16)5-4-9(11)8-12-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOQKZSCPXDZAAMS-UHFFFAOYSA-N
XLogP2.74
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-butyl-6-nitroindazole?
The IUPAC name of 1-butyl-6-nitroindazole (CID 155169975) is 1-butyl-6-nitroindazole.
What is the SMILES notation for 1-butyl-6-nitroindazole?
The canonical SMILES for 1-butyl-6-nitroindazole is CCCCn1ncc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-butyl-6-nitroindazole?
The InChIKey is OQKZSCPXDZAAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-3-6-13-11-7-10(14(15)16)5-4-9(11)8-12-13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 1-butyl-6-nitroindazole?
1-butyl-6-nitroindazole has a molecular weight of 219.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-nitroindazole is sourced from PubChem (CID 155169975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).