1-(3H-azepin-7-yl)propan-1-one

C9H11NO — CID 57237387

IUPAC1-(3H-azepin-7-yl)propan-1-one
SMILESCCC(=O)C1=CC=CCC=N1
InChIInChI=1S/C9H11NO/c1-2-9(11)8-6-4-3-5-7-10-8/h3-4,6-7H,2,5H2,1H3
InChIKeyJPEXHQARQXTUJJ-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.88
Rot. Bonds2

About 1-(3H-azepin-7-yl)propan-1-one

1-(3H-azepin-7-yl)propan-1-one (PubChem CID 57237387) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-(3H-azepin-7-yl)propan-1-one.

Molecular Properties

Compound Name1-(3H-azepin-7-yl)propan-1-one
PubChem CID57237387
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-(3H-azepin-7-yl)propan-1-one
SMILESCCC(=O)C1=CC=CCC=N1
InChIInChI=1S/C9H11NO/c1-2-9(11)8-6-4-3-5-7-10-8/h3-4,6-7H,2,5H2,1H3
InChIKeyJPEXHQARQXTUJJ-UHFFFAOYSA-N
XLogP1.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-azepin-7-yl)propan-1-one?
The IUPAC name of 1-(3H-azepin-7-yl)propan-1-one (CID 57237387) is 1-(3H-azepin-7-yl)propan-1-one.
What is the SMILES notation for 1-(3H-azepin-7-yl)propan-1-one?
The canonical SMILES for 1-(3H-azepin-7-yl)propan-1-one is CCC(=O)C1=CC=CCC=N1.
What is the InChIKey of 1-(3H-azepin-7-yl)propan-1-one?
The InChIKey is JPEXHQARQXTUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-9(11)8-6-4-3-5-7-10-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-(3H-azepin-7-yl)propan-1-one?
1-(3H-azepin-7-yl)propan-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-azepin-7-yl)propan-1-one is sourced from PubChem (CID 57237387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).