3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile

C15H18N4O2 — CID 104713856

IUPAC3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NC2CCNC3(CCC3)C2)c1
InChIInChI=1S/C15H18N4O2/c16-10-11-2-3-14(19(20)21)13(8-11)18-12-4-7-17-15(9-12)5-1-6-15/h2-3,8,12,17-18H,1,4-7,9H2
InChIKeyDQGKYHNHTJXCCT-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.55
Rot. Bonds3

About 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile

3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile (PubChem CID 104713856) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile
PubChem CID104713856
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NC2CCNC3(CCC3)C2)c1
InChIInChI=1S/C15H18N4O2/c16-10-11-2-3-14(19(20)21)13(8-11)18-12-4-7-17-15(9-12)5-1-6-15/h2-3,8,12,17-18H,1,4-7,9H2
InChIKeyDQGKYHNHTJXCCT-UHFFFAOYSA-N
XLogP2.55
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-nitro-2-pyridinyl)-5-azaspiro[3.5]nonan-8-amine
CID 43599429
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile
CID 113485627
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile
CID 104713705
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
CID 104713642
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-[(1-methylcyclobutyl)amino]-3-nitrobenzonitrile
CID 115765446
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732

Frequently Asked Questions

What is the IUPAC name of 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile?
The IUPAC name of 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile (CID 104713856) is 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile?
The canonical SMILES for 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(NC2CCNC3(CCC3)C2)c1.
What is the InChIKey of 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile?
The InChIKey is DQGKYHNHTJXCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-10-11-2-3-14(19(20)21)13(8-11)18-12-4-7-17-15(9-12)5-1-6-15/h2-3,8,12,17-18H,1,4-7,9H2.
What are the key properties of 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile?
3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile is sourced from PubChem (CID 104713856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).