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

C12H21ClN2O — CID 79175256

IUPAC4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
SMILESCN1C2CCC1CN(C(=O)CCCCl)CC2
InChIInChI=1S/C12H21ClN2O/c1-14-10-4-5-11(14)9-15(8-6-10)12(16)3-2-7-13/h10-11H,2-9H2,1H3
InChIKeyUSCSKFJZKPQEPY-UHFFFAOYSA-N
MW244.77 g/mol
LogP1.70
Rot. Bonds3

About 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one

4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one (PubChem CID 79175256) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
PubChem CID79175256
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
SMILESCN1C2CCC1CN(C(=O)CCCCl)CC2
InChIInChI=1S/C12H21ClN2O/c1-14-10-4-5-11(14)9-15(8-6-10)12(16)3-2-7-13/h10-11H,2-9H2,1H3
InChIKeyUSCSKFJZKPQEPY-UHFFFAOYSA-N
XLogP1.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.70
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 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one (CID 79175256) is 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one is CN1C2CCC1CN(C(=O)CCCCl)CC2.
What is the InChIKey of 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The InChIKey is USCSKFJZKPQEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-14-10-4-5-11(14)9-15(8-6-10)12(16)3-2-7-13/h10-11H,2-9H2,1H3.
What are the key properties of 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one has a molecular weight of 244.77 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one is sourced from PubChem (CID 79175256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).