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

C11H19ClN2O — CID 131165897

IUPAC3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one
SMILESCN1CCC2CCC(C1)N2C(=O)CCCl
InChIInChI=1S/C11H19ClN2O/c1-13-7-5-9-2-3-10(8-13)14(9)11(15)4-6-12/h9-10H,2-8H2,1H3
InChIKeyDFSFHXTXRWXNEB-UHFFFAOYSA-N
MW230.74 g/mol
LogP1.31
Rot. Bonds2

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

3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one (PubChem CID 131165897) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one
PubChem CID131165897
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one
SMILESCN1CCC2CCC(C1)N2C(=O)CCCl
InChIInChI=1S/C11H19ClN2O/c1-13-7-5-9-2-3-10(8-13)14(9)11(15)4-6-12/h9-10H,2-8H2,1H3
InChIKeyDFSFHXTXRWXNEB-UHFFFAOYSA-N
XLogP1.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(9-Methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 59172062
1-(9-Methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 59172066
2-Chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 13973733
3-Chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 13973739
1-(1,3,4,5,7,8,9,9a-Octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one
CID 63150597
2-Methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79079810
1-(9-Methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 79080044
2,2-Dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79080277
3-(9-Methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile
CID 79170986
3-Chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
3-Chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174905
5-Chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one
CID 79175000

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one (CID 131165897) is 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one is CN1CCC2CCC(C1)N2C(=O)CCCl.
What is the InChIKey of 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one?
The InChIKey is DFSFHXTXRWXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O/c1-13-7-5-9-2-3-10(8-13)14(9)11(15)4-6-12/h9-10H,2-8H2,1H3.
What are the key properties of 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one?
3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one has a molecular weight of 230.74 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one is sourced from PubChem (CID 131165897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).