1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one

C13H17ClN2O — CID 117014427

IUPAC1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one
SMILESCc1c(Cl)cccc1N1CCCNCCC1=O
InChIInChI=1S/C13H17ClN2O/c1-10-11(14)4-2-5-12(10)16-9-3-7-15-8-6-13(16)17/h2,4-5,15H,3,6-9H2,1H3
InChIKeyKKVYHLHEGLMVPB-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.36
Rot. Bonds1

About 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one

1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one (PubChem CID 117014427) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one
PubChem CID117014427
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one
SMILESCc1c(Cl)cccc1N1CCCNCCC1=O
InChIInChI=1S/C13H17ClN2O/c1-10-11(14)4-2-5-12(10)16-9-3-7-15-8-6-13(16)17/h2,4-5,15H,3,6-9H2,1H3
InChIKeyKKVYHLHEGLMVPB-UHFFFAOYSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
CID 117015352
1-(3-iodo-2-methylphenyl)pyrrolidin-2-one
CID 130498002
4-(3-chloro-2-methylphenyl)morpholin-3-one
CID 165473298
1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
4-(2-methylphenyl)-1,4-diazepan-5-one
CID 45096923
1-(2-methylphenyl)-1,4-diazepan-2-one
CID 82282881
1-(2-methoxy-5-methylphenyl)-1,5-diazocan-2-one
CID 117014442
1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one
CID 130498007
4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one
CID 117015369
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-[(2,6-dichlorophenyl)methyl]-3-(2-oxopyrrolidin-1-yl)pyridin-2-one
CID 3703762
1-(5-methyl-2-piperidin-4-ylphenyl)pyrrolidin-2-one
CID 155201545

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one (CID 117014427) is 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one is Cc1c(Cl)cccc1N1CCCNCCC1=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one?
The InChIKey is KKVYHLHEGLMVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-11(14)4-2-5-12(10)16-9-3-7-15-8-6-13(16)17/h2,4-5,15H,3,6-9H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one?
1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one has a molecular weight of 252.74 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one is sourced from PubChem (CID 117014427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).