6-(5-nitroindol-1-yl)hexyl acetate

C16H20N2O4 — CID 11055835

IUPAC6-(5-nitroindol-1-yl)hexyl acetate
SMILESCC(=O)OCCCCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N2O4/c1-13(19)22-11-5-3-2-4-9-17-10-8-14-12-15(18(20)21)6-7-16(14)17/h6-8,10,12H,2-5,9,11H2,1H3
InChIKeySJRJANZBMSNFJO-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.67
Rot. Bonds8

About 6-(5-nitroindol-1-yl)hexyl acetate

6-(5-nitroindol-1-yl)hexyl acetate (PubChem CID 11055835) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-(5-nitroindol-1-yl)hexyl acetate.

Molecular Properties

Compound Name6-(5-nitroindol-1-yl)hexyl acetate
PubChem CID11055835
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name6-(5-nitroindol-1-yl)hexyl acetate
SMILESCC(=O)OCCCCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N2O4/c1-13(19)22-11-5-3-2-4-9-17-10-8-14-12-15(18(20)21)6-7-16(14)17/h6-8,10,12H,2-5,9,11H2,1H3
InChIKeySJRJANZBMSNFJO-UHFFFAOYSA-N
XLogP3.67
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.67
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 6-(5-nitroindol-1-yl)hexyl acetate?
The IUPAC name of 6-(5-nitroindol-1-yl)hexyl acetate (CID 11055835) is 6-(5-nitroindol-1-yl)hexyl acetate.
What is the SMILES notation for 6-(5-nitroindol-1-yl)hexyl acetate?
The canonical SMILES for 6-(5-nitroindol-1-yl)hexyl acetate is CC(=O)OCCCCCCn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-(5-nitroindol-1-yl)hexyl acetate?
The InChIKey is SJRJANZBMSNFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-13(19)22-11-5-3-2-4-9-17-10-8-14-12-15(18(20)21)6-7-16(14)17/h6-8,10,12H,2-5,9,11H2,1H3.
What are the key properties of 6-(5-nitroindol-1-yl)hexyl acetate?
6-(5-nitroindol-1-yl)hexyl acetate has a molecular weight of 304.35 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-nitroindol-1-yl)hexyl acetate is sourced from PubChem (CID 11055835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).