5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one

C10H15NO2 — CID 123699069

IUPAC5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(C2(CO)CN2)CC1=O
InChIInChI=1S/C10H15NO2/c1-7-2-3-8(4-9(7)13)10(6-12)5-11-10/h2,8,11-12H,3-6H2,1H3
InChIKeyAAIIPFQMKVRKDH-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.25
Rot. Bonds2

About 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one

5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 123699069) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID123699069
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(C2(CO)CN2)CC1=O
InChIInChI=1S/C10H15NO2/c1-7-2-3-8(4-9(7)13)10(6-12)5-11-10/h2,8,11-12H,3-6H2,1H3
InChIKeyAAIIPFQMKVRKDH-UHFFFAOYSA-N
XLogP0.25
TPSA59.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(1,2-dimethylcyclopropyl)-2-methylcyclohex-2-en-1-one
CID 162016091
5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid
CID 53397149
(5S)-2,5-dimethylcyclohex-2-en-1-one;ethane
CID 142025260
(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one
CID 171803239
5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one
CID 142437984
2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 67152484
ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
CID 29089244
(5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
CID 11345224
(5R)-2-methyl-5-trimethylsilylcyclohex-2-en-1-one
CID 15277926
5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 11507606
5-butyl-2-methylcyclohex-2-en-1-one
CID 12827096
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one (CID 123699069) is 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one is CC1=CCC(C2(CO)CN2)CC1=O.
What is the InChIKey of 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is AAIIPFQMKVRKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7-2-3-8(4-9(7)13)10(6-12)5-11-10/h2,8,11-12H,3-6H2,1H3.
What are the key properties of 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one?
5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 181.23 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 123699069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).