5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one

C13H23ClN2O — CID 79175000

IUPAC5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one
SMILESCN1C2CCC1CN(C(=O)CCCCCl)CC2
InChIInChI=1S/C13H23ClN2O/c1-15-11-5-6-12(15)10-16(9-7-11)13(17)4-2-3-8-14/h11-12H,2-10H2,1H3
InChIKeyXGFDXVDHXYENJS-UHFFFAOYSA-N
MW258.79 g/mol
LogP2.09
Rot. Bonds4

About 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one

5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one (PubChem CID 79175000) has the molecular formula C13H23ClN2O and a molecular weight of 258.79 g/mol. Its IUPAC name is 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one
PubChem CID79175000
Molecular FormulaC13H23ClN2O
Molecular Weight258.79 g/mol
Exact Mass258.15
IUPAC Name5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one
SMILESCN1C2CCC1CN(C(=O)CCCCCl)CC2
InChIInChI=1S/C13H23ClN2O/c1-15-11-5-6-12(15)10-16(9-7-11)13(17)4-2-3-8-14/h11-12H,2-10H2,1H3
InChIKeyXGFDXVDHXYENJS-UHFFFAOYSA-N
XLogP2.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one?
The IUPAC name of 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one (CID 79175000) is 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one is CN1C2CCC1CN(C(=O)CCCCCl)CC2.
What is the InChIKey of 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one?
The InChIKey is XGFDXVDHXYENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O/c1-15-11-5-6-12(15)10-16(9-7-11)13(17)4-2-3-8-14/h11-12H,2-10H2,1H3.
What are the key properties of 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one?
5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one has a molecular weight of 258.79 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one is sourced from PubChem (CID 79175000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).