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

C13H17ClN2O — CID 117015369

IUPAC4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one
SMILESCc1ccc(Cl)cc1N1CCNCCCC1=O
InChIInChI=1S/C13H17ClN2O/c1-10-4-5-11(14)9-12(10)16-8-7-15-6-2-3-13(16)17/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyYCSGUDBKOPVFHL-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.36
Rot. Bonds1

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

4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one (PubChem CID 117015369) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one
PubChem CID117015369
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one
SMILESCc1ccc(Cl)cc1N1CCNCCCC1=O
InChIInChI=1S/C13H17ClN2O/c1-10-4-5-11(14)9-12(10)16-8-7-15-6-2-3-13(16)17/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyYCSGUDBKOPVFHL-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

Analyze 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
CID 117015352
1-(5-chloro-2-methylphenyl)piperazine
CID 693767
4-(2-methylphenyl)-1,4-diazepan-5-one
CID 45096923
1-(5-chloro-2-methylphenyl)-4-methylpiperazine-2,5-dione
CID 117026330
1-(2-bromo-5-chlorophenyl)pyrrolidin-2-one
CID 81273262
1-(5-chloro-2-methylphenyl)pyrrolidine-2,4-dione
CID 79516418
4-chloro-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635998
4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one
CID 117015374
4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one
CID 117015355
2,5-dichloro-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636345
1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one
CID 117014427
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one (CID 117015369) is 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one is Cc1ccc(Cl)cc1N1CCNCCCC1=O.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one?
The InChIKey is YCSGUDBKOPVFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-4-5-11(14)9-12(10)16-8-7-15-6-2-3-13(16)17/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one?
4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-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 4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).