3-(3H-azepin-6-yl)azepin-2-one

C12H10N2O — CID 91451967

IUPAC3-(3H-azepin-6-yl)azepin-2-one
SMILESO=c1nccccc1C1=CN=CCC=C1
InChIInChI=1S/C12H10N2O/c15-12-11(6-2-4-8-14-12)10-5-1-3-7-13-9-10/h1-2,4-9H,3H2
InChIKeyGTFAFXRNPHACPW-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.81
Rot. Bonds1

About 3-(3H-azepin-6-yl)azepin-2-one

3-(3H-azepin-6-yl)azepin-2-one (PubChem CID 91451967) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(3H-azepin-6-yl)azepin-2-one.

Molecular Properties

Compound Name3-(3H-azepin-6-yl)azepin-2-one
PubChem CID91451967
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name3-(3H-azepin-6-yl)azepin-2-one
SMILESO=c1nccccc1C1=CN=CCC=C1
InChIInChI=1S/C12H10N2O/c15-12-11(6-2-4-8-14-12)10-5-1-3-7-13-9-10/h1-2,4-9H,3H2
InChIKeyGTFAFXRNPHACPW-UHFFFAOYSA-N
XLogP1.81
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-azepin-6-yl)azepin-2-one?
The IUPAC name of 3-(3H-azepin-6-yl)azepin-2-one (CID 91451967) is 3-(3H-azepin-6-yl)azepin-2-one.
What is the SMILES notation for 3-(3H-azepin-6-yl)azepin-2-one?
The canonical SMILES for 3-(3H-azepin-6-yl)azepin-2-one is O=c1nccccc1C1=CN=CCC=C1.
What is the InChIKey of 3-(3H-azepin-6-yl)azepin-2-one?
The InChIKey is GTFAFXRNPHACPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c15-12-11(6-2-4-8-14-12)10-5-1-3-7-13-9-10/h1-2,4-9H,3H2.
What are the key properties of 3-(3H-azepin-6-yl)azepin-2-one?
3-(3H-azepin-6-yl)azepin-2-one has a molecular weight of 198.22 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-azepin-6-yl)azepin-2-one is sourced from PubChem (CID 91451967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).