1-(3-ethynylphenyl)azepane-2,7-dione

C14H13NO2 — CID 60976686

IUPAC1-(3-ethynylphenyl)azepane-2,7-dione
SMILESC#Cc1cccc(N2C(=O)CCCCC2=O)c1
InChIInChI=1S/C14H13NO2/c1-2-11-6-5-7-12(10-11)15-13(16)8-3-4-9-14(15)17/h1,5-7,10H,3-4,8-9H2
InChIKeyBGAIAGLSWXZXBQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.10
Rot. Bonds1

About 1-(3-ethynylphenyl)azepane-2,7-dione

1-(3-ethynylphenyl)azepane-2,7-dione (PubChem CID 60976686) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(3-ethynylphenyl)azepane-2,7-dione
PubChem CID60976686
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-(3-ethynylphenyl)azepane-2,7-dione
SMILESC#Cc1cccc(N2C(=O)CCCCC2=O)c1
InChIInChI=1S/C14H13NO2/c1-2-11-6-5-7-12(10-11)15-13(16)8-3-4-9-14(15)17/h1,5-7,10H,3-4,8-9H2
InChIKeyBGAIAGLSWXZXBQ-UHFFFAOYSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)azepane-2,7-dione?
The IUPAC name of 1-(3-ethynylphenyl)azepane-2,7-dione (CID 60976686) is 1-(3-ethynylphenyl)azepane-2,7-dione.
What is the SMILES notation for 1-(3-ethynylphenyl)azepane-2,7-dione?
The canonical SMILES for 1-(3-ethynylphenyl)azepane-2,7-dione is C#Cc1cccc(N2C(=O)CCCCC2=O)c1.
What is the InChIKey of 1-(3-ethynylphenyl)azepane-2,7-dione?
The InChIKey is BGAIAGLSWXZXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-11-6-5-7-12(10-11)15-13(16)8-3-4-9-14(15)17/h1,5-7,10H,3-4,8-9H2.
What are the key properties of 1-(3-ethynylphenyl)azepane-2,7-dione?
1-(3-ethynylphenyl)azepane-2,7-dione has a molecular weight of 227.26 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)azepane-2,7-dione is sourced from PubChem (CID 60976686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).