ethane;5-nitro-1-propan-2-ylindole

C13H18N2O2 — CID 143287721

IUPACethane;5-nitro-1-propan-2-ylindole
SMILESCC.CC(C)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H12N2O2.C2H6/c1-8(2)12-6-5-9-7-10(13(14)15)3-4-11(9)12;1-2/h3-8H,1-2H3;1-2H3
InChIKeyVZVYVJKUBVTZIG-UHFFFAOYSA-N
MW234.30 g/mol
LogP4.16
Rot. Bonds2

About ethane;5-nitro-1-propan-2-ylindole

ethane;5-nitro-1-propan-2-ylindole (PubChem CID 143287721) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethane;5-nitro-1-propan-2-ylindole.

Molecular Properties

Compound Nameethane;5-nitro-1-propan-2-ylindole
PubChem CID143287721
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethane;5-nitro-1-propan-2-ylindole
SMILESCC.CC(C)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H12N2O2.C2H6/c1-8(2)12-6-5-9-7-10(13(14)15)3-4-11(9)12;1-2/h3-8H,1-2H3;1-2H3
InChIKeyVZVYVJKUBVTZIG-UHFFFAOYSA-N
XLogP4.16
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(5-nitroindol-1-yl)ethanol
CID 141070113
2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
2-(5-nitroindol-1-yl)propyl acetate
CID 174507560
trimethyl-(5-nitroindol-1-yl)silane
CID 553560
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
5-nitroindol-1-amine
CID 10583430
2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
CID 174549983
2-(6-nitroindol-1-yl)propanoic acid
CID 60765771
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
5-iodo-1-propan-2-ylindole
CID 135396038
1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole
CID 135203748
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158

Frequently Asked Questions

What is the IUPAC name of ethane;5-nitro-1-propan-2-ylindole?
The IUPAC name of ethane;5-nitro-1-propan-2-ylindole (CID 143287721) is ethane;5-nitro-1-propan-2-ylindole.
What is the SMILES notation for ethane;5-nitro-1-propan-2-ylindole?
The canonical SMILES for ethane;5-nitro-1-propan-2-ylindole is CC.CC(C)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethane;5-nitro-1-propan-2-ylindole?
The InChIKey is VZVYVJKUBVTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C2H6/c1-8(2)12-6-5-9-7-10(13(14)15)3-4-11(9)12;1-2/h3-8H,1-2H3;1-2H3.
What are the key properties of ethane;5-nitro-1-propan-2-ylindole?
ethane;5-nitro-1-propan-2-ylindole has a molecular weight of 234.30 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-nitro-1-propan-2-ylindole is sourced from PubChem (CID 143287721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).