azepan-2-one;2-methylprop-2-enamide

C10H18N2O2 — CID 66609874

IUPACazepan-2-one;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C4H7NO/c8-6-4-2-1-3-5-7-6;1-3(2)4(5)6/h1-5H2,(H,7,8);1H2,2H3,(H2,5,6)
InChIKeyCHAKOSUGCUOEEY-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.72
Rot. Bonds1

About azepan-2-one;2-methylprop-2-enamide

azepan-2-one;2-methylprop-2-enamide (PubChem CID 66609874) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is azepan-2-one;2-methylprop-2-enamide.

Molecular Properties

Compound Nameazepan-2-one;2-methylprop-2-enamide
PubChem CID66609874
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameazepan-2-one;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C4H7NO/c8-6-4-2-1-3-5-7-6;1-3(2)4(5)6/h1-5H2,(H,7,8);1H2,2H3,(H2,5,6)
InChIKeyCHAKOSUGCUOEEY-UHFFFAOYSA-N
XLogP0.72
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azepan-2-one;2-methylprop-2-enamide?
The IUPAC name of azepan-2-one;2-methylprop-2-enamide (CID 66609874) is azepan-2-one;2-methylprop-2-enamide.
What is the SMILES notation for azepan-2-one;2-methylprop-2-enamide?
The canonical SMILES for azepan-2-one;2-methylprop-2-enamide is C=C(C)C(N)=O.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;2-methylprop-2-enamide?
The InChIKey is CHAKOSUGCUOEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C4H7NO/c8-6-4-2-1-3-5-7-6;1-3(2)4(5)6/h1-5H2,(H,7,8);1H2,2H3,(H2,5,6).
What are the key properties of azepan-2-one;2-methylprop-2-enamide?
azepan-2-one;2-methylprop-2-enamide has a molecular weight of 198.27 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;2-methylprop-2-enamide is sourced from PubChem (CID 66609874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).