2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile

C14H16ClN3O — CID 55023991

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
SMILESCC(=O)N1CCCN(c2cccc(Cl)c2C#N)CC1
InChIInChI=1S/C14H16ClN3O/c1-11(19)17-6-3-7-18(9-8-17)14-5-2-4-13(15)12(14)10-16/h2,4-5H,3,6-9H2,1H3
InChIKeyPMYGTUCTRAWVTE-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.27
Rot. Bonds1

About 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile

2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile (PubChem CID 55023991) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
PubChem CID55023991
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
SMILESCC(=O)N1CCCN(c2cccc(Cl)c2C#N)CC1
InChIInChI=1S/C14H16ClN3O/c1-11(19)17-6-3-7-18(9-8-17)14-5-2-4-13(15)12(14)10-16/h2,4-5H,3,6-9H2,1H3
InChIKeyPMYGTUCTRAWVTE-UHFFFAOYSA-N
XLogP2.27
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile
CID 62496053
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557
4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
CID 134498265
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83199117
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
CID 154786225
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
CID 62547970
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile (CID 55023991) is 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile is CC(=O)N1CCCN(c2cccc(Cl)c2C#N)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile?
The InChIKey is PMYGTUCTRAWVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-11(19)17-6-3-7-18(9-8-17)14-5-2-4-13(15)12(14)10-16/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile?
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile has a molecular weight of 277.75 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile is sourced from PubChem (CID 55023991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).