3-prop-2-enoyl-azacyclotridecan-2-one

C15H25NO2 — CID 19763467

IUPAC3-prop-2-enoyl-azacyclotridecan-2-one
SMILESC=CC(=O)C1CCCCCCCCCCNC1=O
InChIInChI=1S/C15H25NO2/c1-2-14(17)13-11-9-7-5-3-4-6-8-10-12-16-15(13)18/h2,13H,1,3-12H2,(H,16,18)
InChIKeyMAHAFKUYIOZPDI-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.00
Rot. Bonds2

About 3-prop-2-enoyl-azacyclotridecan-2-one

3-prop-2-enoyl-azacyclotridecan-2-one (PubChem CID 19763467) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-prop-2-enoyl-azacyclotridecan-2-one.

Molecular Properties

Compound Name3-prop-2-enoyl-azacyclotridecan-2-one
PubChem CID19763467
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-prop-2-enoyl-azacyclotridecan-2-one
SMILESC=CC(=O)C1CCCCCCCCCCNC1=O
InChIInChI=1S/C15H25NO2/c1-2-14(17)13-11-9-7-5-3-4-6-8-10-12-16-15(13)18/h2,13H,1,3-12H2,(H,16,18)
InChIKeyMAHAFKUYIOZPDI-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyl-azacyclotridecan-2-one?
The IUPAC name of 3-prop-2-enoyl-azacyclotridecan-2-one (CID 19763467) is 3-prop-2-enoyl-azacyclotridecan-2-one.
What is the SMILES notation for 3-prop-2-enoyl-azacyclotridecan-2-one?
The canonical SMILES for 3-prop-2-enoyl-azacyclotridecan-2-one is C=CC(=O)C1CCCCCCCCCCNC1=O.
What is the InChIKey of 3-prop-2-enoyl-azacyclotridecan-2-one?
The InChIKey is MAHAFKUYIOZPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-14(17)13-11-9-7-5-3-4-6-8-10-12-16-15(13)18/h2,13H,1,3-12H2,(H,16,18).
What are the key properties of 3-prop-2-enoyl-azacyclotridecan-2-one?
3-prop-2-enoyl-azacyclotridecan-2-one has a molecular weight of 251.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyl-azacyclotridecan-2-one is sourced from PubChem (CID 19763467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).