hexyl 2-(5-nitroindol-1-yl)acetate

C16H20N2O4 — CID 57260151

IUPAChexyl 2-(5-nitroindol-1-yl)acetate
SMILESCCCCCCOC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N2O4/c1-2-3-4-5-10-22-16(19)12-17-9-8-13-11-14(18(20)21)6-7-15(13)17/h6-9,11H,2-5,10,12H2,1H3
InChIKeyNOWUUVFKYCYQRR-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.67
Rot. Bonds8

About hexyl 2-(5-nitroindol-1-yl)acetate

hexyl 2-(5-nitroindol-1-yl)acetate (PubChem CID 57260151) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is hexyl 2-(5-nitroindol-1-yl)acetate.

Molecular Properties

Compound Namehexyl 2-(5-nitroindol-1-yl)acetate
PubChem CID57260151
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namehexyl 2-(5-nitroindol-1-yl)acetate
SMILESCCCCCCOC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N2O4/c1-2-3-4-5-10-22-16(19)12-17-9-8-13-11-14(18(20)21)6-7-15(13)17/h6-9,11H,2-5,10,12H2,1H3
InChIKeyNOWUUVFKYCYQRR-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 hexyl 2-(5-nitroindol-1-yl)acetate?
The IUPAC name of hexyl 2-(5-nitroindol-1-yl)acetate (CID 57260151) is hexyl 2-(5-nitroindol-1-yl)acetate.
What is the SMILES notation for hexyl 2-(5-nitroindol-1-yl)acetate?
The canonical SMILES for hexyl 2-(5-nitroindol-1-yl)acetate is CCCCCCOC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of hexyl 2-(5-nitroindol-1-yl)acetate?
The InChIKey is NOWUUVFKYCYQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-3-4-5-10-22-16(19)12-17-9-8-13-11-14(18(20)21)6-7-15(13)17/h6-9,11H,2-5,10,12H2,1H3.
What are the key properties of hexyl 2-(5-nitroindol-1-yl)acetate?
hexyl 2-(5-nitroindol-1-yl)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 hexyl 2-(5-nitroindol-1-yl)acetate is sourced from PubChem (CID 57260151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).