2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine

C10H14N2 — CID 91197570

IUPAC2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine
SMILESC1=CCC(C2=NCCC2)N=CC1
InChIInChI=1S/C10H14N2/c1-2-5-9(11-7-3-1)10-6-4-8-12-10/h1-2,7,9H,3-6,8H2
InChIKeyXSAKGWYQCKZVNQ-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.01
Rot. Bonds1

About 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine

2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine (PubChem CID 91197570) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine
PubChem CID91197570
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine
SMILESC1=CCC(C2=NCCC2)N=CC1
InChIInChI=1S/C10H14N2/c1-2-5-9(11-7-3-1)10-6-4-8-12-10/h1-2,7,9H,3-6,8H2
InChIKeyXSAKGWYQCKZVNQ-UHFFFAOYSA-N
XLogP2.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.01
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

2,3,4,4a-Tetrahydro-1,5-naphthyridine
CID 68052703
2-pentyl-2H-pyrrole
CID 88147766
2,4a,7,8-Tetrahydro-1,5-naphthyridine
CID 91263735
8-Azabicyclo[3.2.1]octa-1(8),2-diene
CID 91291803
(Z)-1-N-methyl-4-N-pentyloct-2-ene-1,4-diimine
CID 122535934
2-(2,3,4,5-Tetrahydropyridin-2-yl)-2,5-dihydropyridine
CID 123495933
5-butyl-2-[(2E,5E)-hepta-2,5-dienyl]-3,4-dihydro-2H-pyrrole
CID 101352135

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine?
The IUPAC name of 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine (CID 91197570) is 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine?
The canonical SMILES for 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine is C1=CCC(C2=NCCC2)N=CC1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine?
The InChIKey is XSAKGWYQCKZVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-2-5-9(11-7-3-1)10-6-4-8-12-10/h1-2,7,9H,3-6,8H2.
What are the key properties of 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine?
2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine has a molecular weight of 162.24 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyrrol-5-yl)-3,6-dihydro-2H-azepine is sourced from PubChem (CID 91197570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).