3-(prop-2-enylamino)azepan-2-one

C9H16N2O — CID 43179301

IUPAC3-(prop-2-enylamino)azepan-2-one
SMILESC=CCNC1CCCCNC1=O
InChIInChI=1S/C9H16N2O/c1-2-6-10-8-5-3-4-7-11-9(8)12/h2,8,10H,1,3-7H2,(H,11,12)
InChIKeyRFZKSVOBYZFQII-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.43
Rot. Bonds3

About 3-(prop-2-enylamino)azepan-2-one

3-(prop-2-enylamino)azepan-2-one (PubChem CID 43179301) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(prop-2-enylamino)azepan-2-one.

Molecular Properties

Compound Name3-(prop-2-enylamino)azepan-2-one
PubChem CID43179301
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-(prop-2-enylamino)azepan-2-one
SMILESC=CCNC1CCCCNC1=O
InChIInChI=1S/C9H16N2O/c1-2-6-10-8-5-3-4-7-11-9(8)12/h2,8,10H,1,3-7H2,(H,11,12)
InChIKeyRFZKSVOBYZFQII-UHFFFAOYSA-N
XLogP0.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
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-(prop-2-enylamino)azepan-2-one?
The IUPAC name of 3-(prop-2-enylamino)azepan-2-one (CID 43179301) is 3-(prop-2-enylamino)azepan-2-one.
What is the SMILES notation for 3-(prop-2-enylamino)azepan-2-one?
The canonical SMILES for 3-(prop-2-enylamino)azepan-2-one is C=CCNC1CCCCNC1=O.
What is the InChIKey of 3-(prop-2-enylamino)azepan-2-one?
The InChIKey is RFZKSVOBYZFQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-6-10-8-5-3-4-7-11-9(8)12/h2,8,10H,1,3-7H2,(H,11,12).
What are the key properties of 3-(prop-2-enylamino)azepan-2-one?
3-(prop-2-enylamino)azepan-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylamino)azepan-2-one is sourced from PubChem (CID 43179301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).