1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one

C13H17ClN2O2 — CID 117016190

IUPAC1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one
SMILESCOc1ccc(Cl)cc1N1CCCCNCC1=O
InChIInChI=1S/C13H17ClN2O2/c1-18-12-5-4-10(14)8-11(12)16-7-3-2-6-15-9-13(16)17/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyYOPPSHPSTGICMI-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.07
Rot. Bonds2

About 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one

1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one (PubChem CID 117016190) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one
PubChem CID117016190
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one
SMILESCOc1ccc(Cl)cc1N1CCCCNCC1=O
InChIInChI=1S/C13H17ClN2O2/c1-18-12-5-4-10(14)8-11(12)16-7-3-2-6-15-9-13(16)17/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyYOPPSHPSTGICMI-UHFFFAOYSA-N
XLogP2.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one
CID 82297454
1-(2-methoxy-5-methylphenyl)-1,5-diazocan-2-one
CID 117014442
1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
1-(4-methoxyphenyl)-1,4-diazocan-2-one
CID 117016195
1-(2,4-dimethylphenyl)-1,4-diazocan-2-one
CID 117016162
4-(azetidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 134015599
3-(5-chloro-2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 43995729
1-(2,5-difluoro-4-methoxyphenyl)piperazin-2-one;hydrochloride
CID 67112367
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 43916699
1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64961757
2,4-dichloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687863
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-(2-piperidin-3-ylethyl)pyrrolidine-3-carboxamide
CID 119556384

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one (CID 117016190) is 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one is COc1ccc(Cl)cc1N1CCCCNCC1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one?
The InChIKey is YOPPSHPSTGICMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-12-5-4-10(14)8-11(12)16-7-3-2-6-15-9-13(16)17/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one?
1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one has a molecular weight of 268.74 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-1,4-diazocan-2-one is sourced from PubChem (CID 117016190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).