3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile

C15H17N3O2 — CID 25137542

IUPAC3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(C2N[C@H]3CCCC[C@@H]3NC2=O)c1
InChIInChI=1S/C15H17N3O2/c16-8-9-5-6-13(19)10(7-9)14-15(20)18-12-4-2-1-3-11(12)17-14/h5-7,11-12,14,17,19H,1-4H2,(H,18,20)/t11-,12-,14?/m0/s1
InChIKeyOUTLRVVDLBNELS-VHBIQUBJSA-N
MW271.32 g/mol
LogP1.34
Rot. Bonds1

About 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile

3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile (PubChem CID 25137542) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile
PubChem CID25137542
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(C2N[C@H]3CCCC[C@@H]3NC2=O)c1
InChIInChI=1S/C15H17N3O2/c16-8-9-5-6-13(19)10(7-9)14-15(20)18-12-4-2-1-3-11(12)17-14/h5-7,11-12,14,17,19H,1-4H2,(H,18,20)/t11-,12-,14?/m0/s1
InChIKeyOUTLRVVDLBNELS-VHBIQUBJSA-N
XLogP1.34
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile (CID 25137542) is 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile is N#Cc1ccc(O)c(C2N[C@H]3CCCC[C@@H]3NC2=O)c1.
What is the InChIKey of 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile?
The InChIKey is OUTLRVVDLBNELS-VHBIQUBJSA-N. The full InChI is InChI=1S/C15H17N3O2/c16-8-9-5-6-13(19)10(7-9)14-15(20)18-12-4-2-1-3-11(12)17-14/h5-7,11-12,14,17,19H,1-4H2,(H,18,20)/t11-,12-,14?/m0/s1.
What are the key properties of 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile?
3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-4-hydroxybenzonitrile is sourced from PubChem (CID 25137542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).