carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane

C12H13Cl2NO3 — CID 162000870

IUPACcarbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane
SMILESClc1ccc([C@H]2CCNCCO2)cc1Cl.O=C=O
InChIInChI=1S/C11H13Cl2NO.CO2/c12-9-2-1-8(7-10(9)13)11-3-4-14-5-6-15-11;2-1-3/h1-2,7,11,14H,3-6H2;/t11-;/m1./s1
InChIKeyYSEQDVBQYVNQLU-RFVHGSKJSA-N
MW290.15 g/mol
LogP2.46
Rot. Bonds1

About carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane

carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane (PubChem CID 162000870) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane.

Molecular Properties

Compound Namecarbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane
PubChem CID162000870
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Namecarbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane
SMILESClc1ccc([C@H]2CCNCCO2)cc1Cl.O=C=O
InChIInChI=1S/C11H13Cl2NO.CO2/c12-9-2-1-8(7-10(9)13)11-3-4-14-5-6-15-11;2-1-3/h1-2,7,11,14H,3-6H2;/t11-;/m1./s1
InChIKeyYSEQDVBQYVNQLU-RFVHGSKJSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane?
The IUPAC name of carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane (CID 162000870) is carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane.
What is the SMILES notation for carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane?
The canonical SMILES for carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane is Clc1ccc([C@H]2CCNCCO2)cc1Cl.O=C=O.
What is the InChIKey of carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane?
The InChIKey is YSEQDVBQYVNQLU-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H13Cl2NO.CO2/c12-9-2-1-8(7-10(9)13)11-3-4-14-5-6-15-11;2-1-3/h1-2,7,11,14H,3-6H2;/t11-;/m1./s1.
What are the key properties of carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane?
carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane has a molecular weight of 290.15 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane is sourced from PubChem (CID 162000870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).