5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile

C15H19N3O2 — CID 104689811

IUPAC5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
SMILESCCC1CCCCCN1c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H19N3O2/c1-2-13-6-4-3-5-9-17(13)14-7-8-15(18(19)20)12(10-14)11-16/h7-8,10,13H,2-6,9H2,1H3
InChIKeyJLVZBQGGFUXKOV-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.63
Rot. Bonds3

About 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile

5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile (PubChem CID 104689811) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
PubChem CID104689811
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
SMILESCCC1CCCCCN1c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H19N3O2/c1-2-13-6-4-3-5-9-17(13)14-7-8-15(18(19)20)12(10-14)11-16/h7-8,10,13H,2-6,9H2,1H3
InChIKeyJLVZBQGGFUXKOV-UHFFFAOYSA-N
XLogP3.63
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
6-(2-ethylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 133499900
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 103195603
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile (CID 104689811) is 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile is CCC1CCCCCN1c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile?
The InChIKey is JLVZBQGGFUXKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-13-6-4-3-5-9-17(13)14-7-8-15(18(19)20)12(10-14)11-16/h7-8,10,13H,2-6,9H2,1H3.
What are the key properties of 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile?
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 104689811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).