4-(1H-azepin-3-yl)pyrrolidin-2-one

C10H12N2O — CID 19105091

IUPAC4-(1H-azepin-3-yl)pyrrolidin-2-one
SMILESO=C1CC(C2=CNC=CC=C2)CN1
InChIInChI=1S/C10H12N2O/c13-10-5-9(7-12-10)8-3-1-2-4-11-6-8/h1-4,6,9,11H,5,7H2,(H,12,13)
InChIKeyWXRVHDOFXUNCTB-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.68
Rot. Bonds1

About 4-(1H-azepin-3-yl)pyrrolidin-2-one

4-(1H-azepin-3-yl)pyrrolidin-2-one (PubChem CID 19105091) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-(1H-azepin-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(1H-azepin-3-yl)pyrrolidin-2-one
PubChem CID19105091
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-(1H-azepin-3-yl)pyrrolidin-2-one
SMILESO=C1CC(C2=CNC=CC=C2)CN1
InChIInChI=1S/C10H12N2O/c13-10-5-9(7-12-10)8-3-1-2-4-11-6-8/h1-4,6,9,11H,5,7H2,(H,12,13)
InChIKeyWXRVHDOFXUNCTB-UHFFFAOYSA-N
XLogP0.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-azepin-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-(1H-azepin-3-yl)pyrrolidin-2-one (CID 19105091) is 4-(1H-azepin-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(1H-azepin-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(1H-azepin-3-yl)pyrrolidin-2-one is O=C1CC(C2=CNC=CC=C2)CN1.
What is the InChIKey of 4-(1H-azepin-3-yl)pyrrolidin-2-one?
The InChIKey is WXRVHDOFXUNCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c13-10-5-9(7-12-10)8-3-1-2-4-11-6-8/h1-4,6,9,11H,5,7H2,(H,12,13).
What are the key properties of 4-(1H-azepin-3-yl)pyrrolidin-2-one?
4-(1H-azepin-3-yl)pyrrolidin-2-one has a molecular weight of 176.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-azepin-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 19105091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).