2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal

C9H14N2O — CID 176910983

IUPAC2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal
SMILESC=C(C=O)N1CCC2(CNC2)C1
InChIInChI=1S/C9H14N2O/c1-8(4-12)11-3-2-9(7-11)5-10-6-9/h4,10H,1-3,5-7H2
InChIKeyXCRQMLKTTWNHOM-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.01
Rot. Bonds2

About 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal

2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal (PubChem CID 176910983) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal.

Molecular Properties

Compound Name2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal
PubChem CID176910983
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal
SMILESC=C(C=O)N1CCC2(CNC2)C1
InChIInChI=1S/C9H14N2O/c1-8(4-12)11-3-2-9(7-11)5-10-6-9/h4,10H,1-3,5-7H2
InChIKeyXCRQMLKTTWNHOM-UHFFFAOYSA-N
XLogP-0.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal?
The IUPAC name of 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal (CID 176910983) is 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal.
What is the SMILES notation for 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal?
The canonical SMILES for 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal is C=C(C=O)N1CCC2(CNC2)C1.
What is the InChIKey of 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal?
The InChIKey is XCRQMLKTTWNHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(4-12)11-3-2-9(7-11)5-10-6-9/h4,10H,1-3,5-7H2.
What are the key properties of 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal?
2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal has a molecular weight of 166.22 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-enal is sourced from PubChem (CID 176910983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).