2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one

C13H20N2O2 — CID 139680155

IUPAC2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one
SMILESC=CCC1C(=O)N(CCO)N=C2CCCCC21
InChIInChI=1S/C13H20N2O2/c1-2-5-11-10-6-3-4-7-12(10)14-15(8-9-16)13(11)17/h2,10-11,16H,1,3-9H2
InChIKeyFYNCSWZDIOOVPY-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.56
Rot. Bonds4

About 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one

2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one (PubChem CID 139680155) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one
PubChem CID139680155
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one
SMILESC=CCC1C(=O)N(CCO)N=C2CCCCC21
InChIInChI=1S/C13H20N2O2/c1-2-5-11-10-6-3-4-7-12(10)14-15(8-9-16)13(11)17/h2,10-11,16H,1,3-9H2
InChIKeyFYNCSWZDIOOVPY-UHFFFAOYSA-N
XLogP1.56
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one (CID 139680155) is 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one is C=CCC1C(=O)N(CCO)N=C2CCCCC21.
What is the InChIKey of 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one?
The InChIKey is FYNCSWZDIOOVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-5-11-10-6-3-4-7-12(10)14-15(8-9-16)13(11)17/h2,10-11,16H,1,3-9H2.
What are the key properties of 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one?
2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one has a molecular weight of 236.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one is sourced from PubChem (CID 139680155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).