4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile

C13H14ClN3O — CID 102846607

IUPAC4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2cc(Cl)ccc2C#N)CC1=O
InChIInChI=1S/C13H14ClN3O/c1-16-5-2-6-17(9-13(16)18)12-7-11(14)4-3-10(12)8-15/h3-4,7H,2,5-6,9H2,1H3
InChIKeyZMGOKIZASBKIAU-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.88
Rot. Bonds1

About 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile

4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 102846607) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
PubChem CID102846607
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2cc(Cl)ccc2C#N)CC1=O
InChIInChI=1S/C13H14ClN3O/c1-16-5-2-6-17(9-13(16)18)12-7-11(14)4-3-10(12)8-15/h3-4,7H,2,5-6,9H2,1H3
InChIKeyZMGOKIZASBKIAU-UHFFFAOYSA-N
XLogP1.88
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile (CID 102846607) is 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile is CN1CCCN(c2cc(Cl)ccc2C#N)CC1=O.
What is the InChIKey of 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is ZMGOKIZASBKIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-16-5-2-6-17(9-13(16)18)12-7-11(14)4-3-10(12)8-15/h3-4,7H,2,5-6,9H2,1H3.
What are the key properties of 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 263.73 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 102846607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).