4a,5,8,8a-tetrahydroquinoxaline;ethane

C12H22N2 — CID 91463393

IUPAC4a,5,8,8a-tetrahydroquinoxaline;ethane
SMILESC1=CCC2N=CC=NC2C1.CC.CC
InChIInChI=1S/C8H10N2.2C2H6/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2/h1-2,5-8H,3-4H2;2*1-2H3
InChIKeyLEMMMTMYTQVWHF-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.28
Rot. Bonds

About 4a,5,8,8a-tetrahydroquinoxaline;ethane

4a,5,8,8a-tetrahydroquinoxaline;ethane (PubChem CID 91463393) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4a,5,8,8a-tetrahydroquinoxaline;ethane.

Molecular Properties

Compound Name4a,5,8,8a-tetrahydroquinoxaline;ethane
PubChem CID91463393
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name4a,5,8,8a-tetrahydroquinoxaline;ethane
SMILESC1=CCC2N=CC=NC2C1.CC.CC
InChIInChI=1S/C8H10N2.2C2H6/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2/h1-2,5-8H,3-4H2;2*1-2H3
InChIKeyLEMMMTMYTQVWHF-UHFFFAOYSA-N
XLogP3.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Propyl-2,3-dihydropyridine
CID 68521817
4a,5,8,8a-Tetrahydroquinoxaline
CID 58901459
2,3,4,4a-Tetrahydro-1,5-naphthyridine
CID 68052703
N-dodeca-6,11-dien-4-ylpropan-1-imine
CID 85941290
5-ethyl-2-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3-dihydropyrazine
CID 88866229
2-Methyl-4a,8a-dihydro-1,5-naphthyridine
CID 89093828
2,4a,7,8-Tetrahydro-1,5-naphthyridine
CID 91263735
(Z)-N-pentan-2-yloct-2-en-1-imine
CID 123412840
2-(2,3,4,5-Tetrahydropyridin-2-yl)-2,5-dihydropyridine
CID 123495933
(Z)-2-(2,3-dihydropyridin-2-ylmethyl)-N-methylbut-2-en-1-imine
CID 124182763
4a,8a-Dihydro-1,5-naphthyridine
CID 152908208
2-methyl-2,3-dihydropyridine;2-methyl-3,4-dihydro-2H-pyrrole
CID 158931193

Frequently Asked Questions

What is the IUPAC name of 4a,5,8,8a-tetrahydroquinoxaline;ethane?
The IUPAC name of 4a,5,8,8a-tetrahydroquinoxaline;ethane (CID 91463393) is 4a,5,8,8a-tetrahydroquinoxaline;ethane.
What is the SMILES notation for 4a,5,8,8a-tetrahydroquinoxaline;ethane?
The canonical SMILES for 4a,5,8,8a-tetrahydroquinoxaline;ethane is C1=CCC2N=CC=NC2C1.CC.CC.
What is the InChIKey of 4a,5,8,8a-tetrahydroquinoxaline;ethane?
The InChIKey is LEMMMTMYTQVWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2.2C2H6/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2/h1-2,5-8H,3-4H2;2*1-2H3.
What are the key properties of 4a,5,8,8a-tetrahydroquinoxaline;ethane?
4a,5,8,8a-tetrahydroquinoxaline;ethane has a molecular weight of 194.32 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,8,8a-tetrahydroquinoxaline;ethane is sourced from PubChem (CID 91463393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).