3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile

C16H20N2O3 — CID 79898675

IUPAC3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCOC3(CCOCC3)C2)c(N)c1
InChIInChI=1S/C16H20N2O3/c17-11-12-1-2-15(14(18)9-12)21-13-3-6-20-16(10-13)4-7-19-8-5-16/h1-2,9,13H,3-8,10,18H2
InChIKeyXBQKARMDYDERSL-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.25
Rot. Bonds2

About 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile

3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile (PubChem CID 79898675) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
PubChem CID79898675
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCOC3(CCOCC3)C2)c(N)c1
InChIInChI=1S/C16H20N2O3/c17-11-12-1-2-15(14(18)9-12)21-13-3-6-20-16(10-13)4-7-19-8-5-16/h1-2,9,13H,3-8,10,18H2
InChIKeyXBQKARMDYDERSL-UHFFFAOYSA-N
XLogP2.25
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile?
The IUPAC name of 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile (CID 79898675) is 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile.
What is the SMILES notation for 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile?
The canonical SMILES for 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile is N#Cc1ccc(OC2CCOC3(CCOCC3)C2)c(N)c1.
What is the InChIKey of 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile?
The InChIKey is XBQKARMDYDERSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-11-12-1-2-15(14(18)9-12)21-13-3-6-20-16(10-13)4-7-19-8-5-16/h1-2,9,13H,3-8,10,18H2.
What are the key properties of 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile?
3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile is sourced from PubChem (CID 79898675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).