2-methyl-6-pyrrolidin-1-yl-4H-azepine

C11H16N2 — CID 134406049

IUPAC2-methyl-6-pyrrolidin-1-yl-4H-azepine
SMILESCC1=CCC=C(N2CCCC2)C=N1
InChIInChI=1S/C11H16N2/c1-10-5-4-6-11(9-12-10)13-7-2-3-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyFPZILWCSFWPMRU-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.34
Rot. Bonds1

About 2-methyl-6-pyrrolidin-1-yl-4H-azepine

2-methyl-6-pyrrolidin-1-yl-4H-azepine (PubChem CID 134406049) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-methyl-6-pyrrolidin-1-yl-4H-azepine.

Molecular Properties

Compound Name2-methyl-6-pyrrolidin-1-yl-4H-azepine
PubChem CID134406049
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-methyl-6-pyrrolidin-1-yl-4H-azepine
SMILESCC1=CCC=C(N2CCCC2)C=N1
InChIInChI=1S/C11H16N2/c1-10-5-4-6-11(9-12-10)13-7-2-3-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyFPZILWCSFWPMRU-UHFFFAOYSA-N
XLogP2.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pyrrolidin-1-yl-4H-azepine?
The IUPAC name of 2-methyl-6-pyrrolidin-1-yl-4H-azepine (CID 134406049) is 2-methyl-6-pyrrolidin-1-yl-4H-azepine.
What is the SMILES notation for 2-methyl-6-pyrrolidin-1-yl-4H-azepine?
The canonical SMILES for 2-methyl-6-pyrrolidin-1-yl-4H-azepine is CC1=CCC=C(N2CCCC2)C=N1.
What is the InChIKey of 2-methyl-6-pyrrolidin-1-yl-4H-azepine?
The InChIKey is FPZILWCSFWPMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-10-5-4-6-11(9-12-10)13-7-2-3-8-13/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 2-methyl-6-pyrrolidin-1-yl-4H-azepine?
2-methyl-6-pyrrolidin-1-yl-4H-azepine has a molecular weight of 176.26 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pyrrolidin-1-yl-4H-azepine is sourced from PubChem (CID 134406049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).