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

C13H12ClNO5 — CID 43143778

IUPAC3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2cc(Cl)c3c(c2)OCCCO3)=NO1
InChIInChI=1S/C13H12ClNO5/c14-8-4-7(9-6-11(13(16)17)20-15-9)5-10-12(8)19-3-1-2-18-10/h4-5,11H,1-3,6H2,(H,16,17)
InChIKeyQYXNSKOFMPTEBV-UHFFFAOYSA-N
MW297.69 g/mol
LogP2.08
Rot. Bonds2

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

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 43143778) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID43143778
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2cc(Cl)c3c(c2)OCCCO3)=NO1
InChIInChI=1S/C13H12ClNO5/c14-8-4-7(9-6-11(13(16)17)20-15-9)5-10-12(8)19-3-1-2-18-10/h4-5,11H,1-3,6H2,(H,16,17)
InChIKeyQYXNSKOFMPTEBV-UHFFFAOYSA-N
XLogP2.08
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902
3-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863022
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
CID 62250437
3-(2,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863020
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 55135563
(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078762
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine
CID 114420256
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 23384230

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 43143778) is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(c2cc(Cl)c3c(c2)OCCCO3)=NO1.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is QYXNSKOFMPTEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c14-8-4-7(9-6-11(13(16)17)20-15-9)5-10-12(8)19-3-1-2-18-10/h4-5,11H,1-3,6H2,(H,16,17).
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 297.69 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 43143778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).