3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid

C12H11ClO5 — CID 43444874

IUPAC3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C12H11ClO5/c13-8-4-7(5-9(14)12(15)16)6-10-11(8)18-3-1-2-17-10/h4,6H,1-3,5H2,(H,15,16)
InChIKeyUNQJCUKJULFUCZ-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.70
Rot. Bonds3

About 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid (PubChem CID 43444874) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
PubChem CID43444874
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C12H11ClO5/c13-8-4-7(5-9(14)12(15)16)6-10-11(8)18-3-1-2-17-10/h4,6H,1-3,5H2,(H,15,16)
InChIKeyUNQJCUKJULFUCZ-UHFFFAOYSA-N
XLogP1.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27610607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495723
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355973
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid (CID 43444874) is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid?
The InChIKey is UNQJCUKJULFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c13-8-4-7(5-9(14)12(15)16)6-10-11(8)18-3-1-2-17-10/h4,6H,1-3,5H2,(H,15,16).
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid?
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid has a molecular weight of 270.67 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid is sourced from PubChem (CID 43444874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).