CID 46868111

C12H20NO3 — CID 46868111

IUPAC—
SMILESCOC(=O)C=C1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C12H20NO3/c1-11(2)7-9(6-10(14)16-5)8-12(3,4)13(11)15/h6H,7-8H2,1-5H3
InChIKeyWEGHBHRYLFHRKN-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.08
Rot. Bonds1

About CID 46868111

CID 46868111 (PubChem CID 46868111) has the molecular formula C12H20NO3 and a molecular weight of 226.30 g/mol.

Molecular Properties

Compound NameCID 46868111
PubChem CID46868111
Molecular FormulaC12H20NO3
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC Name—
SMILESCOC(=O)C=C1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C12H20NO3/c1-11(2)7-9(6-10(14)16-5)8-12(3,4)13(11)15/h6H,7-8H2,1-5H3
InChIKeyWEGHBHRYLFHRKN-UHFFFAOYSA-N
XLogP2.08
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 CID 46868111?
The IUPAC name of CID 46868111 (CID 46868111) is not available.
What is the SMILES notation for CID 46868111?
The canonical SMILES for CID 46868111 is COC(=O)C=C1CC(C)(C)N([O])C(C)(C)C1.
What is the InChIKey of CID 46868111?
The InChIKey is WEGHBHRYLFHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3/c1-11(2)7-9(6-10(14)16-5)8-12(3,4)13(11)15/h6H,7-8H2,1-5H3.
What are the key properties of CID 46868111?
CID 46868111 has a molecular weight of 226.30 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46868111 is sourced from PubChem (CID 46868111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).