9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane

C13H16ClNO4 — CID 138455260

IUPAC9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
SMILESClc1cccc(N2COOC3(CCCC3)OOC2)c1
InChIInChI=1S/C13H16ClNO4/c14-11-4-3-5-12(8-11)15-9-16-18-13(19-17-10-15)6-1-2-7-13/h3-5,8H,1-2,6-7,9-10H2
InChIKeyQQBQIOGKGHLOIK-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.24
Rot. Bonds1

About 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane

9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane (PubChem CID 138455260) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane.

Molecular Properties

Compound Name9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
PubChem CID138455260
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
SMILESClc1cccc(N2COOC3(CCCC3)OOC2)c1
InChIInChI=1S/C13H16ClNO4/c14-11-4-3-5-12(8-11)15-9-16-18-13(19-17-10-15)6-1-2-7-13/h3-5,8H,1-2,6-7,9-10H2
InChIKeyQQBQIOGKGHLOIK-UHFFFAOYSA-N
XLogP3.24
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-Fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro [4.7]dodecane
CID 138455257
9-(3-Fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
CID 138455259
10-(4-Chlorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455266
10-(3-Chlorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455268
11-(4-Chlorophenyl)-8,9,13,14-tetraoxa-11azaspiro[6.7]tetradecane
CID 138455277
11-(3-Chlorophenyl)-8,9,13,14-tetraoxa-11-azaspiro[6.7]tetradecane
CID 138455278
N-(3-chlorophenyl)-N,N-bis(methoxymethyl)amine
CID 139599847
9-(4-Chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
CID 138455258
3-chloro-N,N-bis(ethoxymethyl)aniline
CID 327618
N,N-bis(butoxymethyl)-3-chloroaniline
CID 327619
6-(3-Chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide
CID 13249944
10-(2-Chlorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 142767129

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane?
The IUPAC name of 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane (CID 138455260) is 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane.
What is the SMILES notation for 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane?
The canonical SMILES for 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane is Clc1cccc(N2COOC3(CCCC3)OOC2)c1.
What is the InChIKey of 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane?
The InChIKey is QQBQIOGKGHLOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c14-11-4-3-5-12(8-11)15-9-16-18-13(19-17-10-15)6-1-2-7-13/h3-5,8H,1-2,6-7,9-10H2.
What are the key properties of 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane?
9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane has a molecular weight of 285.73 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane is sourced from PubChem (CID 138455260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).