(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone

C11H13NO2 — CID 151500520

IUPAC(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
SMILESCC1(C)C(O)N1C(=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-11(2)10(14)12(11)9(13)8-6-4-3-5-7-8/h3-7,10,14H,1-2H3
InChIKeyPQIAYSXMYTWJHU-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.24
Rot. Bonds1

About (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone

(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone (PubChem CID 151500520) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
PubChem CID151500520
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
SMILESCC1(C)C(O)N1C(=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-11(2)10(14)12(11)9(13)8-6-4-3-5-7-8/h3-7,10,14H,1-2H3
InChIKeyPQIAYSXMYTWJHU-UHFFFAOYSA-N
XLogP1.24
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone?
The IUPAC name of (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone (CID 151500520) is (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone.
What is the SMILES notation for (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone?
The canonical SMILES for (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone is CC1(C)C(O)N1C(=O)c1ccccc1.
What is the InChIKey of (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone?
The InChIKey is PQIAYSXMYTWJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(2)10(14)12(11)9(13)8-6-4-3-5-7-8/h3-7,10,14H,1-2H3.
What are the key properties of (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone?
(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone has a molecular weight of 191.23 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone is sourced from PubChem (CID 151500520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).