7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one

C12H19NO — CID 70540442

IUPAC7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one
SMILESCCCCCNC1C(=O)C2CC=CC21
InChIInChI=1S/C12H19NO/c1-2-3-4-8-13-11-9-6-5-7-10(9)12(11)14/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyLGZIQIKUOHZOAS-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.91
Rot. Bonds5

About 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one

7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one (PubChem CID 70540442) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one.

Molecular Properties

Compound Name7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one
PubChem CID70540442
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one
SMILESCCCCCNC1C(=O)C2CC=CC21
InChIInChI=1S/C12H19NO/c1-2-3-4-8-13-11-9-6-5-7-10(9)12(11)14/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyLGZIQIKUOHZOAS-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one?
The IUPAC name of 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one (CID 70540442) is 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one.
What is the SMILES notation for 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one?
The canonical SMILES for 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one is CCCCCNC1C(=O)C2CC=CC21.
What is the InChIKey of 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one?
The InChIKey is LGZIQIKUOHZOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-8-13-11-9-6-5-7-10(9)12(11)14/h5-6,9-11,13H,2-4,7-8H2,1H3.
What are the key properties of 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one?
7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one has a molecular weight of 193.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pentylamino)bicyclo[3.2.0]hept-2-en-6-one is sourced from PubChem (CID 70540442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).