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

C16H13NO3 — CID 3052483

IUPAC2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2
InChIInChI=1S/C16H13NO3/c18-15(19)8-10-5-6-14-13(7-10)16(20)12-4-2-1-3-11(12)9-17-14/h1-7,17H,8-9H2,(H,18,19)
InChIKeyOHHCOHAULIXOSY-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.47
Rot. Bonds2

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

2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid (PubChem CID 3052483) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid
PubChem CID3052483
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2
InChIInChI=1S/C16H13NO3/c18-15(19)8-10-5-6-14-13(7-10)16(20)12-4-2-1-3-11(12)9-17-14/h1-7,17H,8-9H2,(H,18,19)
InChIKeyOHHCOHAULIXOSY-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid?
The IUPAC name of 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid (CID 3052483) is 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid?
The canonical SMILES for 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid is O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2.
What is the InChIKey of 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid?
The InChIKey is OHHCOHAULIXOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-15(19)8-10-5-6-14-13(7-10)16(20)12-4-2-1-3-11(12)9-17-14/h1-7,17H,8-9H2,(H,18,19).
What are the key properties of 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid?
2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid has a molecular weight of 267.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid is sourced from PubChem (CID 3052483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).