3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one

C14H18N2O3 — CID 77034833

IUPAC3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one
SMILESCCC(=NO)c1ccc(OC2CCN(C)C2=O)cc1
InChIInChI=1S/C14H18N2O3/c1-3-12(15-18)10-4-6-11(7-5-10)19-13-8-9-16(2)14(13)17/h4-7,13,18H,3,8-9H2,1-2H3
InChIKeyRZYLLGDRKKRQSZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.88
Rot. Bonds4

About 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one

3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one (PubChem CID 77034833) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one
PubChem CID77034833
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one
SMILESCCC(=NO)c1ccc(OC2CCN(C)C2=O)cc1
InChIInChI=1S/C14H18N2O3/c1-3-12(15-18)10-4-6-11(7-5-10)19-13-8-9-16(2)14(13)17/h4-7,13,18H,3,8-9H2,1-2H3
InChIKeyRZYLLGDRKKRQSZ-UHFFFAOYSA-N
XLogP1.88
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one (CID 77034833) is 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one is CCC(=NO)c1ccc(OC2CCN(C)C2=O)cc1.
What is the InChIKey of 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one?
The InChIKey is RZYLLGDRKKRQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-12(15-18)10-4-6-11(7-5-10)19-13-8-9-16(2)14(13)17/h4-7,13,18H,3,8-9H2,1-2H3.
What are the key properties of 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one?
3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 77034833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).