ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine

C11H18N2 — CID 143270840

IUPACethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine
SMILESCC.CC1=CN=C2CNCC2=CC1
InChIInChI=1S/C9H12N2.C2H6/c1-7-2-3-8-5-10-6-9(8)11-4-7;1-2/h3-4,10H,2,5-6H2,1H3;1-2H3
InChIKeyVCFMPZZONJSRMY-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.29
Rot. Bonds

About ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine

ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine (PubChem CID 143270840) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine.

Molecular Properties

Compound Nameethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine
PubChem CID143270840
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Nameethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine
SMILESCC.CC1=CN=C2CNCC2=CC1
InChIInChI=1S/C9H12N2.C2H6/c1-7-2-3-8-5-10-6-9(8)11-4-7;1-2/h3-4,10H,2,5-6H2,1H3;1-2H3
InChIKeyVCFMPZZONJSRMY-UHFFFAOYSA-N
XLogP2.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine?
The IUPAC name of ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine (CID 143270840) is ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine.
What is the SMILES notation for ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine?
The canonical SMILES for ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine is CC.CC1=CN=C2CNCC2=CC1.
What is the InChIKey of ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine?
The InChIKey is VCFMPZZONJSRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C2H6/c1-7-2-3-8-5-10-6-9(8)11-4-7;1-2/h3-4,10H,2,5-6H2,1H3;1-2H3.
What are the key properties of ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine?
ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine has a molecular weight of 178.28 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4,6,7,8-tetrahydropyrrolo[3,4-b]azepine is sourced from PubChem (CID 143270840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).