[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate

C15H17Cl2NO3 — CID 4132408

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H17Cl2NO3/c16-11-6-5-7-12(17)14(11)15(20)21-10-13(19)18-8-3-1-2-4-9-18/h5-7H,1-4,8-10H2
InChIKeySXPFQCSJNGRNPU-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.55
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate

[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 4132408) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID4132408
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H17Cl2NO3/c16-11-6-5-7-12(17)14(11)15(20)21-10-13(19)18-8-3-1-2-4-9-18/h5-7H,1-4,8-10H2
InChIKeySXPFQCSJNGRNPU-UHFFFAOYSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3545684
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
(2-oxo-2-pyrrolidin-1-ylethyl) 2-amino-6-methoxybenzoate
CID 81414208
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,6-dichlorophenyl)prop-2-enoate
CID 78763925
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
(2-oxo-2-piperidin-1-ylethyl) thiophene-2-carboxylate
CID 2356154

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate (CID 4132408) is [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate is O=C(OCC(=O)N1CCCCCC1)c1c(Cl)cccc1Cl.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is SXPFQCSJNGRNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c16-11-6-5-7-12(17)14(11)15(20)21-10-13(19)18-8-3-1-2-4-9-18/h5-7H,1-4,8-10H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 330.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 4132408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).