1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one

C10H17NO — CID 61072704

IUPAC1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one
SMILESCCCC(=O)N1CC2CCC1C2
InChIInChI=1S/C10H17NO/c1-2-3-10(12)11-7-8-4-5-9(11)6-8/h8-9H,2-7H2,1H3
InChIKeyKZFMGUZEQJYWIE-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.80
Rot. Bonds2

About 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one

1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one (PubChem CID 61072704) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one
PubChem CID61072704
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one
SMILESCCCC(=O)N1CC2CCC1C2
InChIInChI=1S/C10H17NO/c1-2-3-10(12)11-7-8-4-5-9(11)6-8/h8-9H,2-7H2,1H3
InChIKeyKZFMGUZEQJYWIE-UHFFFAOYSA-N
XLogP1.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one (CID 61072704) is 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one is CCCC(=O)N1CC2CCC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one?
The InChIKey is KZFMGUZEQJYWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-10(12)11-7-8-4-5-9(11)6-8/h8-9H,2-7H2,1H3.
What are the key properties of 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one?
1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptan-2-yl)butan-1-one is sourced from PubChem (CID 61072704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).