1-(2-aminophenyl)azepane-2,7-dione

C12H14N2O2 — CID 43446671

IUPAC1-(2-aminophenyl)azepane-2,7-dione
SMILESNc1ccccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C12H14N2O2/c13-9-5-1-2-6-10(9)14-11(15)7-3-4-8-12(14)16/h1-2,5-6H,3-4,7-8,13H2
InChIKeyHKCQEBKBFLGPSZ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.70
Rot. Bonds1

About 1-(2-aminophenyl)azepane-2,7-dione

1-(2-aminophenyl)azepane-2,7-dione (PubChem CID 43446671) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-(2-aminophenyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(2-aminophenyl)azepane-2,7-dione
PubChem CID43446671
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-(2-aminophenyl)azepane-2,7-dione
SMILESNc1ccccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C12H14N2O2/c13-9-5-1-2-6-10(9)14-11(15)7-3-4-8-12(14)16/h1-2,5-6H,3-4,7-8,13H2
InChIKeyHKCQEBKBFLGPSZ-UHFFFAOYSA-N
XLogP1.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)azepane-2,7-dione?
The IUPAC name of 1-(2-aminophenyl)azepane-2,7-dione (CID 43446671) is 1-(2-aminophenyl)azepane-2,7-dione.
What is the SMILES notation for 1-(2-aminophenyl)azepane-2,7-dione?
The canonical SMILES for 1-(2-aminophenyl)azepane-2,7-dione is Nc1ccccc1N1C(=O)CCCCC1=O.
What is the InChIKey of 1-(2-aminophenyl)azepane-2,7-dione?
The InChIKey is HKCQEBKBFLGPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-9-5-1-2-6-10(9)14-11(15)7-3-4-8-12(14)16/h1-2,5-6H,3-4,7-8,13H2.
What are the key properties of 1-(2-aminophenyl)azepane-2,7-dione?
1-(2-aminophenyl)azepane-2,7-dione has a molecular weight of 218.26 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)azepane-2,7-dione is sourced from PubChem (CID 43446671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).