5-nitro-3-pentoxy-1-pentylindazole

C17H25N3O3 — CID 51357316

IUPAC5-nitro-3-pentoxy-1-pentylindazole
SMILESCCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H25N3O3/c1-3-5-7-11-19-16-10-9-14(20(21)22)13-15(16)17(18-19)23-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyBYEHLGQTZYKVFJ-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.70
Rot. Bonds10

About 5-nitro-3-pentoxy-1-pentylindazole

5-nitro-3-pentoxy-1-pentylindazole (PubChem CID 51357316) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-nitro-3-pentoxy-1-pentylindazole.

Molecular Properties

Compound Name5-nitro-3-pentoxy-1-pentylindazole
PubChem CID51357316
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name5-nitro-3-pentoxy-1-pentylindazole
SMILESCCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H25N3O3/c1-3-5-7-11-19-16-10-9-14(20(21)22)13-15(16)17(18-19)23-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyBYEHLGQTZYKVFJ-UHFFFAOYSA-N
XLogP4.70
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-nitro-3-pentoxy-1-pentylindazole?
The IUPAC name of 5-nitro-3-pentoxy-1-pentylindazole (CID 51357316) is 5-nitro-3-pentoxy-1-pentylindazole.
What is the SMILES notation for 5-nitro-3-pentoxy-1-pentylindazole?
The canonical SMILES for 5-nitro-3-pentoxy-1-pentylindazole is CCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-3-pentoxy-1-pentylindazole?
The InChIKey is BYEHLGQTZYKVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-5-7-11-19-16-10-9-14(20(21)22)13-15(16)17(18-19)23-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 5-nitro-3-pentoxy-1-pentylindazole?
5-nitro-3-pentoxy-1-pentylindazole has a molecular weight of 319.41 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-pentoxy-1-pentylindazole is sourced from PubChem (CID 51357316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).