(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate

C16H13NO3 — CID 10754296

IUPAC(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Cc1ccccc1C(=O)N2
InChIInChI=1S/C16H13NO3/c1-10(18)20-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)16(19)17-15/h2-7,9H,8H2,1H3,(H,17,19)
InChIKeyOEQNYJVVYBQMJM-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.77
Rot. Bonds1

About (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate

(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate (PubChem CID 10754296) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate.

Molecular Properties

Compound Name(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate
PubChem CID10754296
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Cc1ccccc1C(=O)N2
InChIInChI=1S/C16H13NO3/c1-10(18)20-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)16(19)17-15/h2-7,9H,8H2,1H3,(H,17,19)
InChIKeyOEQNYJVVYBQMJM-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate?
The IUPAC name of (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate (CID 10754296) is (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate.
What is the SMILES notation for (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate?
The canonical SMILES for (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate is CC(=O)Oc1ccc2c(c1)Cc1ccccc1C(=O)N2.
What is the InChIKey of (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate?
The InChIKey is OEQNYJVVYBQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10(18)20-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)16(19)17-15/h2-7,9H,8H2,1H3,(H,17,19).
What are the key properties of (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate?
(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate has a molecular weight of 267.28 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-5,11-dihydrobenzo[c][1]benzazepin-2-yl) acetate is sourced from PubChem (CID 10754296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).