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

C13H12ClNO4 — CID 27610607

IUPACcyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
SMILESN#CCOC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H12ClNO4/c14-10-6-9(8-12(16)18-5-2-15)7-11-13(10)19-4-1-3-17-11/h6-7H,1,3-5,8H2
InChIKeyLIRHKGDYMVFDJJ-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.11
Rot. Bonds3

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

cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate (PubChem CID 27610607) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate.

Molecular Properties

Compound Namecyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
PubChem CID27610607
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Namecyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
SMILESN#CCOC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H12ClNO4/c14-10-6-9(8-12(16)18-5-2-15)7-11-13(10)19-4-1-3-17-11/h6-7H,1,3-5,8H2
InChIKeyLIRHKGDYMVFDJJ-UHFFFAOYSA-N
XLogP2.11
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)acetonitrile
CID 84789371
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide
CID 51095530
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The IUPAC name of cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate (CID 27610607) is cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate.
What is the SMILES notation for cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The canonical SMILES for cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate is N#CCOC(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The InChIKey is LIRHKGDYMVFDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c14-10-6-9(8-12(16)18-5-2-15)7-11-13(10)19-4-1-3-17-11/h6-7H,1,3-5,8H2.
What are the key properties of cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate has a molecular weight of 281.69 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate is sourced from PubChem (CID 27610607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).