3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one

C8H13ClN2O — CID 131075460

IUPAC3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one
SMILESO=C1C(CCl)NC2CCN1CC2
InChIInChI=1S/C8H13ClN2O/c9-5-7-8(12)11-3-1-6(10-7)2-4-11/h6-7,10H,1-5H2
InChIKeyDYYBFPICTUSUKX-UHFFFAOYSA-N
MW188.66 g/mol
LogP0.19
Rot. Bonds1

About 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one

3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one (PubChem CID 131075460) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one
PubChem CID131075460
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one
SMILESO=C1C(CCl)NC2CCN1CC2
InChIInChI=1S/C8H13ClN2O/c9-5-7-8(12)11-3-1-6(10-7)2-4-11/h6-7,10H,1-5H2
InChIKeyDYYBFPICTUSUKX-UHFFFAOYSA-N
XLogP0.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 87827418
(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362261
(4S)-4-(chloromethyl)azetidin-2-one
CID 148668649
1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]pyrrolidine-2,5-dione
CID 81491366
3-(3,5-dichloro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314667
2-adamantyl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81486334
(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129496124
3-pyridin-4-yl-3,9-diazabicyclo[4.2.1]nonane
CID 115314620
3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314595
3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314555
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-sulfonamide
CID 115314754

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one?
The IUPAC name of 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one (CID 131075460) is 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one.
What is the SMILES notation for 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one?
The canonical SMILES for 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one is O=C1C(CCl)NC2CCN1CC2.
What is the InChIKey of 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one?
The InChIKey is DYYBFPICTUSUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c9-5-7-8(12)11-3-1-6(10-7)2-4-11/h6-7,10H,1-5H2.
What are the key properties of 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one?
3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one has a molecular weight of 188.66 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one is sourced from PubChem (CID 131075460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).