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

C9H14ClN3O — CID 102889052

IUPAC2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile
SMILESCN1CCCN(CC(Cl)C#N)CC1=O
InChIInChI=1S/C9H14ClN3O/c1-12-3-2-4-13(7-9(12)14)6-8(10)5-11/h8H,2-4,6-7H2,1H3
InChIKeyOSQHHCKZKPJJEN-UHFFFAOYSA-N
MW215.68 g/mol
LogP0.28
Rot. Bonds2

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

2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile (PubChem CID 102889052) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile
PubChem CID102889052
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile
SMILESCN1CCCN(CC(Cl)C#N)CC1=O
InChIInChI=1S/C9H14ClN3O/c1-12-3-2-4-13(7-9(12)14)6-8(10)5-11/h8H,2-4,6-7H2,1H3
InChIKeyOSQHHCKZKPJJEN-UHFFFAOYSA-N
XLogP0.28
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile?
The IUPAC name of 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile (CID 102889052) is 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile?
The canonical SMILES for 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile is CN1CCCN(CC(Cl)C#N)CC1=O.
What is the InChIKey of 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile?
The InChIKey is OSQHHCKZKPJJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-12-3-2-4-13(7-9(12)14)6-8(10)5-11/h8H,2-4,6-7H2,1H3.
What are the key properties of 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile?
2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile has a molecular weight of 215.68 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile is sourced from PubChem (CID 102889052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).