3-oct-1-en-3-ylazepin-2-one

C14H19NO — CID 150856882

IUPAC3-oct-1-en-3-ylazepin-2-one
SMILESC=CC(CCCCC)c1ccccnc1=O
InChIInChI=1S/C14H19NO/c1-3-5-6-9-12(4-2)13-10-7-8-11-15-14(13)16/h4,7-8,10-12H,2-3,5-6,9H2,1H3
InChIKeyKREOJHHNOURPAO-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.29
Rot. Bonds6

About 3-oct-1-en-3-ylazepin-2-one

3-oct-1-en-3-ylazepin-2-one (PubChem CID 150856882) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-oct-1-en-3-ylazepin-2-one.

Molecular Properties

Compound Name3-oct-1-en-3-ylazepin-2-one
PubChem CID150856882
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-oct-1-en-3-ylazepin-2-one
SMILESC=CC(CCCCC)c1ccccnc1=O
InChIInChI=1S/C14H19NO/c1-3-5-6-9-12(4-2)13-10-7-8-11-15-14(13)16/h4,7-8,10-12H,2-3,5-6,9H2,1H3
InChIKeyKREOJHHNOURPAO-UHFFFAOYSA-N
XLogP3.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
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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Related Compounds

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3-Octylpyrrol-2-one
CID 140967878
3-Dodecylazepin-2-one
CID 141035638
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CID 153528148
1-[2-(1-Cyclohexa-1,5-dien-1-ylethyl)-2,3-dihydropyridin-4-yl]ethanone
CID 156266502
(6Z)-5-(2-methylpropyl)-4,5-dihydro-3H-azocin-2-one
CID 174355006
3-Cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one
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CID 178258921

Frequently Asked Questions

What is the IUPAC name of 3-oct-1-en-3-ylazepin-2-one?
The IUPAC name of 3-oct-1-en-3-ylazepin-2-one (CID 150856882) is 3-oct-1-en-3-ylazepin-2-one.
What is the SMILES notation for 3-oct-1-en-3-ylazepin-2-one?
The canonical SMILES for 3-oct-1-en-3-ylazepin-2-one is C=CC(CCCCC)c1ccccnc1=O.
What is the InChIKey of 3-oct-1-en-3-ylazepin-2-one?
The InChIKey is KREOJHHNOURPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-5-6-9-12(4-2)13-10-7-8-11-15-14(13)16/h4,7-8,10-12H,2-3,5-6,9H2,1H3.
What are the key properties of 3-oct-1-en-3-ylazepin-2-one?
3-oct-1-en-3-ylazepin-2-one has a molecular weight of 217.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-1-en-3-ylazepin-2-one is sourced from PubChem (CID 150856882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).