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

C10H13NO — CID 57271500

IUPAC1-(3H-azepin-7-yl)butan-1-one
SMILESCCCC(=O)C1=CC=CCC=N1
InChIInChI=1S/C10H13NO/c1-2-6-10(12)9-7-4-3-5-8-11-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyYRRTWDGRJROPBU-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.27
Rot. Bonds3

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

1-(3H-azepin-7-yl)butan-1-one (PubChem CID 57271500) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(3H-azepin-7-yl)butan-1-one.

Molecular Properties

Compound Name1-(3H-azepin-7-yl)butan-1-one
PubChem CID57271500
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-(3H-azepin-7-yl)butan-1-one
SMILESCCCC(=O)C1=CC=CCC=N1
InChIInChI=1S/C10H13NO/c1-2-6-10(12)9-7-4-3-5-8-11-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyYRRTWDGRJROPBU-UHFFFAOYSA-N
XLogP2.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.27
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)butan-1-one?
The IUPAC name of 1-(3H-azepin-7-yl)butan-1-one (CID 57271500) is 1-(3H-azepin-7-yl)butan-1-one.
What is the SMILES notation for 1-(3H-azepin-7-yl)butan-1-one?
The canonical SMILES for 1-(3H-azepin-7-yl)butan-1-one is CCCC(=O)C1=CC=CCC=N1.
What is the InChIKey of 1-(3H-azepin-7-yl)butan-1-one?
The InChIKey is YRRTWDGRJROPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-2-6-10(12)9-7-4-3-5-8-11-9/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 1-(3H-azepin-7-yl)butan-1-one?
1-(3H-azepin-7-yl)butan-1-one has a molecular weight of 163.22 g/mol, XLogP of 2.27, 3 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)butan-1-one is sourced from PubChem (CID 57271500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).