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

C11H19ClN2O — CID 79175352

IUPAC2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C11H19ClN2O/c1-8(12)11(15)14-6-5-9-3-4-10(7-14)13(9)2/h8-10H,3-7H2,1-2H3
InChIKeyGWGJNYGUXXVSFU-UHFFFAOYSA-N
MW230.74 g/mol
LogP1.31
Rot. Bonds1

About 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 79175352) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID79175352
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C11H19ClN2O/c1-8(12)11(15)14-6-5-9-3-4-10(7-14)13(9)2/h8-10H,3-7H2,1-2H3
InChIKeyGWGJNYGUXXVSFU-UHFFFAOYSA-N
XLogP1.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 79175352) is 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is CC(Cl)C(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is GWGJNYGUXXVSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O/c1-8(12)11(15)14-6-5-9-3-4-10(7-14)13(9)2/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 230.74 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 79175352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).