6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine

C12H12N2 — CID 123890112

IUPAC6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine
SMILESC#CC1=CC(C)CC=C2C=NC=CN12
InChIInChI=1S/C12H12N2/c1-3-11-8-10(2)4-5-12-9-13-6-7-14(11)12/h1,5-10H,4H2,2H3
InChIKeyISQOPFQVXYGQHH-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.28
Rot. Bonds

About 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine

6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine (PubChem CID 123890112) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine.

Molecular Properties

Compound Name6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine
PubChem CID123890112
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine
SMILESC#CC1=CC(C)CC=C2C=NC=CN12
InChIInChI=1S/C12H12N2/c1-3-11-8-10(2)4-5-12-9-13-6-7-14(11)12/h1,5-10H,4H2,2H3
InChIKeyISQOPFQVXYGQHH-UHFFFAOYSA-N
XLogP2.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-Methyl-8,9-dihydropyrazino[1,2-a]azepine
CID 117656107
3-Bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine
CID 123704078
7,8-Dimethyl-8,9-dihydropyrazino[1,2-a]azepine
CID 123899999
(2Z)-2-butylidene-1-ethenyl-5-propan-2-ylpyrazine
CID 168257582
3-Methyl-8,9-dihydropyrazino[1,2-a]azepine
CID 171094596

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine?
The IUPAC name of 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine (CID 123890112) is 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine.
What is the SMILES notation for 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine?
The canonical SMILES for 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine is C#CC1=CC(C)CC=C2C=NC=CN12.
What is the InChIKey of 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine?
The InChIKey is ISQOPFQVXYGQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-3-11-8-10(2)4-5-12-9-13-6-7-14(11)12/h1,5-10H,4H2,2H3.
What are the key properties of 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine?
6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine has a molecular weight of 184.24 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-8-methyl-8,9-dihydropyrazino[1,2-a]azepine is sourced from PubChem (CID 123890112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).