potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

C16H11KO4 — CID 23665785

IUPACpotassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
SMILESO=C([O-])Cc1ccc2c(c1)C(=O)c1ccccc1CO2.[K+]
InChIInChI=1S/C16H12O4.K/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14;/h1-7H,8-9H2,(H,17,18);/q;+1/p-1
InChIKeyMMMPLQKUQVGRGT-UHFFFAOYSA-M
MW306.36 g/mol
LogP-1.89
Rot. Bonds2

About potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate (PubChem CID 23665785) has the molecular formula C16H11KO4 and a molecular weight of 306.36 g/mol. Its IUPAC name is potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate.

Molecular Properties

Compound Namepotassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
PubChem CID23665785
Molecular FormulaC16H11KO4
Molecular Weight306.36 g/mol
Exact Mass306.03
IUPAC Namepotassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
SMILESO=C([O-])Cc1ccc2c(c1)C(=O)c1ccccc1CO2.[K+]
InChIInChI=1S/C16H12O4.K/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14;/h1-7H,8-9H2,(H,17,18);/q;+1/p-1
InChIKeyMMMPLQKUQVGRGT-UHFFFAOYSA-M
XLogP-1.89
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
CID 10806985
2-(9-oxofluoren-3-yl)acetate
CID 156673919
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 159686025
[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 164671500
2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 21269161
2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one
CID 90675019
2-hydroxybenzoic acid;1H-imidazole;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 67632329
2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one
CID 171673340
2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19088566

Frequently Asked Questions

What is the IUPAC name of potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The IUPAC name of potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate (CID 23665785) is potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate.
What is the SMILES notation for potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The canonical SMILES for potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate is O=C([O-])Cc1ccc2c(c1)C(=O)c1ccccc1CO2.[K+].
What is the InChIKey of potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The InChIKey is MMMPLQKUQVGRGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12O4.K/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14;/h1-7H,8-9H2,(H,17,18);/q;+1/p-1.
What are the key properties of potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate has a molecular weight of 306.36 g/mol, XLogP of -1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate is sourced from PubChem (CID 23665785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).