2-(1-benzazepin-1-yl)acetate

C12H10NO2- — CID 19827290

IUPAC2-(1-benzazepin-1-yl)acetate
SMILESO=C([O-])CN1C=CC=Cc2ccccc21
InChIInChI=1S/C12H11NO2/c14-12(15)9-13-8-4-3-6-10-5-1-2-7-11(10)13/h1-8H,9H2,(H,14,15)/p-1
InChIKeyNTQSYIWTDXTRGG-UHFFFAOYSA-M
MW200.22 g/mol
LogP0.78
Rot. Bonds2

About 2-(1-benzazepin-1-yl)acetate

2-(1-benzazepin-1-yl)acetate (PubChem CID 19827290) has the molecular formula C12H10NO2- and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-(1-benzazepin-1-yl)acetate.

Molecular Properties

Compound Name2-(1-benzazepin-1-yl)acetate
PubChem CID19827290
Molecular FormulaC12H10NO2-
Molecular Weight200.22 g/mol
Exact Mass200.07
IUPAC Name2-(1-benzazepin-1-yl)acetate
SMILESO=C([O-])CN1C=CC=Cc2ccccc21
InChIInChI=1S/C12H11NO2/c14-12(15)9-13-8-4-3-6-10-5-1-2-7-11(10)13/h1-8H,9H2,(H,14,15)/p-1
InChIKeyNTQSYIWTDXTRGG-UHFFFAOYSA-M
XLogP0.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzazepin-1-yl)acetate?
The IUPAC name of 2-(1-benzazepin-1-yl)acetate (CID 19827290) is 2-(1-benzazepin-1-yl)acetate.
What is the SMILES notation for 2-(1-benzazepin-1-yl)acetate?
The canonical SMILES for 2-(1-benzazepin-1-yl)acetate is O=C([O-])CN1C=CC=Cc2ccccc21.
What is the InChIKey of 2-(1-benzazepin-1-yl)acetate?
The InChIKey is NTQSYIWTDXTRGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO2/c14-12(15)9-13-8-4-3-6-10-5-1-2-7-11(10)13/h1-8H,9H2,(H,14,15)/p-1.
What are the key properties of 2-(1-benzazepin-1-yl)acetate?
2-(1-benzazepin-1-yl)acetate has a molecular weight of 200.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzazepin-1-yl)acetate is sourced from PubChem (CID 19827290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).