1-(3H-pyrrol-2-yl)azepane

C10H16N2 — CID 59156446

IUPAC1-(3H-pyrrol-2-yl)azepane
SMILESC1=CN=C(N2CCCCCC2)C1
InChIInChI=1S/C10H16N2/c1-2-4-9-12(8-3-1)10-6-5-7-11-10/h5,7H,1-4,6,8-9H2
InChIKeyDWYZUWJOLBSJTK-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.18
Rot. Bonds

About 1-(3H-pyrrol-2-yl)azepane

1-(3H-pyrrol-2-yl)azepane (PubChem CID 59156446) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-(3H-pyrrol-2-yl)azepane.

Molecular Properties

Compound Name1-(3H-pyrrol-2-yl)azepane
PubChem CID59156446
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name1-(3H-pyrrol-2-yl)azepane
SMILESC1=CN=C(N2CCCCCC2)C1
InChIInChI=1S/C10H16N2/c1-2-4-9-12(8-3-1)10-6-5-7-11-10/h5,7H,1-4,6,8-9H2
InChIKeyDWYZUWJOLBSJTK-UHFFFAOYSA-N
XLogP2.18
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-pyrrol-2-yl)azepane?
The IUPAC name of 1-(3H-pyrrol-2-yl)azepane (CID 59156446) is 1-(3H-pyrrol-2-yl)azepane.
What is the SMILES notation for 1-(3H-pyrrol-2-yl)azepane?
The canonical SMILES for 1-(3H-pyrrol-2-yl)azepane is C1=CN=C(N2CCCCCC2)C1.
What is the InChIKey of 1-(3H-pyrrol-2-yl)azepane?
The InChIKey is DWYZUWJOLBSJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-2-4-9-12(8-3-1)10-6-5-7-11-10/h5,7H,1-4,6,8-9H2.
What are the key properties of 1-(3H-pyrrol-2-yl)azepane?
1-(3H-pyrrol-2-yl)azepane has a molecular weight of 164.25 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-pyrrol-2-yl)azepane is sourced from PubChem (CID 59156446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).