3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one

C11H17NO — CID 116659378

IUPAC3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one
SMILESNCC1(C2=CCCCC2)CC(=O)C1
InChIInChI=1S/C11H17NO/c12-8-11(6-10(13)7-11)9-4-2-1-3-5-9/h4H,1-3,5-8,12H2
InChIKeyWBSMINXVDZMGRB-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.79
Rot. Bonds2

About 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one

3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one (PubChem CID 116659378) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one
PubChem CID116659378
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one
SMILESNCC1(C2=CCCCC2)CC(=O)C1
InChIInChI=1S/C11H17NO/c12-8-11(6-10(13)7-11)9-4-2-1-3-5-9/h4H,1-3,5-8,12H2
InChIKeyWBSMINXVDZMGRB-UHFFFAOYSA-N
XLogP1.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one?
The IUPAC name of 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one (CID 116659378) is 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one.
What is the SMILES notation for 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one?
The canonical SMILES for 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one is NCC1(C2=CCCCC2)CC(=O)C1.
What is the InChIKey of 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one?
The InChIKey is WBSMINXVDZMGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c12-8-11(6-10(13)7-11)9-4-2-1-3-5-9/h4H,1-3,5-8,12H2.
What are the key properties of 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one?
3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one is sourced from PubChem (CID 116659378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).