1-(2-chlorophenyl)-1,4-diazocan-5-one

C12H15ClN2O — CID 117015458

IUPAC1-(2-chlorophenyl)-1,4-diazocan-5-one
SMILESO=C1CCCN(c2ccccc2Cl)CCN1
InChIInChI=1S/C12H15ClN2O/c13-10-4-1-2-5-11(10)15-8-3-6-12(16)14-7-9-15/h1-2,4-5H,3,6-9H2,(H,14,16)
InChIKeyDTLLPFKOEUIYSZ-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.06
Rot. Bonds1

About 1-(2-chlorophenyl)-1,4-diazocan-5-one

1-(2-chlorophenyl)-1,4-diazocan-5-one (PubChem CID 117015458) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1,4-diazocan-5-one
PubChem CID117015458
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name1-(2-chlorophenyl)-1,4-diazocan-5-one
SMILESO=C1CCCN(c2ccccc2Cl)CCN1
InChIInChI=1S/C12H15ClN2O/c13-10-4-1-2-5-11(10)15-8-3-6-12(16)14-7-9-15/h1-2,4-5H,3,6-9H2,(H,14,16)
InChIKeyDTLLPFKOEUIYSZ-UHFFFAOYSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-pyrrolidin-1-ylphenyl)piperazin-2-one
CID 168513641
1-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperidine;hydrochloride
CID 157420030
1-(2-chlorophenyl)piperazine
CID 162116490
1-(2-chlorophenyl)piperazine;dihydrochloride
CID 3018683
2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 60711408
1-(3-methylphenyl)-1,4-diazocan-5-one
CID 117015438
1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one
CID 63070934
(5S)-5-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-one
CID 92951788
3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one
CID 17426374
1-(4-methoxyphenyl)-1,4-diazocan-5-one
CID 117015473
1-(3,4-dimethylphenyl)-1,4-diazocan-5-one
CID 117015442
1-(2-chlorophenyl)-4-methyl-1,5-diazocane
CID 117014582

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1,4-diazocan-5-one?
The IUPAC name of 1-(2-chlorophenyl)-1,4-diazocan-5-one (CID 117015458) is 1-(2-chlorophenyl)-1,4-diazocan-5-one.
What is the SMILES notation for 1-(2-chlorophenyl)-1,4-diazocan-5-one?
The canonical SMILES for 1-(2-chlorophenyl)-1,4-diazocan-5-one is O=C1CCCN(c2ccccc2Cl)CCN1.
What is the InChIKey of 1-(2-chlorophenyl)-1,4-diazocan-5-one?
The InChIKey is DTLLPFKOEUIYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c13-10-4-1-2-5-11(10)15-8-3-6-12(16)14-7-9-15/h1-2,4-5H,3,6-9H2,(H,14,16).
What are the key properties of 1-(2-chlorophenyl)-1,4-diazocan-5-one?
1-(2-chlorophenyl)-1,4-diazocan-5-one has a molecular weight of 238.72 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).