1-(4-azidobutyl)-5-nitroindole

C12H13N5O2 — CID 123221033

IUPAC1-(4-azidobutyl)-5-nitroindole
SMILES[N-]=[N+]=NCCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N5O2/c13-15-14-6-1-2-7-16-8-5-10-9-11(17(18)19)3-4-12(10)16/h3-5,8-9H,1-2,6-7H2
InChIKeyHPSYFSWRFFUOTK-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.64
Rot. Bonds6

About 1-(4-azidobutyl)-5-nitroindole

1-(4-azidobutyl)-5-nitroindole (PubChem CID 123221033) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(4-azidobutyl)-5-nitroindole.

Molecular Properties

Compound Name1-(4-azidobutyl)-5-nitroindole
PubChem CID123221033
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-(4-azidobutyl)-5-nitroindole
SMILES[N-]=[N+]=NCCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N5O2/c13-15-14-6-1-2-7-16-8-5-10-9-11(17(18)19)3-4-12(10)16/h3-5,8-9H,1-2,6-7H2
InChIKeyHPSYFSWRFFUOTK-UHFFFAOYSA-N
XLogP3.64
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-5-nitroindole?
The IUPAC name of 1-(4-azidobutyl)-5-nitroindole (CID 123221033) is 1-(4-azidobutyl)-5-nitroindole.
What is the SMILES notation for 1-(4-azidobutyl)-5-nitroindole?
The canonical SMILES for 1-(4-azidobutyl)-5-nitroindole is [N-]=[N+]=NCCCCn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(4-azidobutyl)-5-nitroindole?
The InChIKey is HPSYFSWRFFUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-15-14-6-1-2-7-16-8-5-10-9-11(17(18)19)3-4-12(10)16/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 1-(4-azidobutyl)-5-nitroindole?
1-(4-azidobutyl)-5-nitroindole has a molecular weight of 259.27 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-5-nitroindole is sourced from PubChem (CID 123221033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).