(4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone

C13H17NO2 — CID 11830946

IUPAC(4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone
SMILESCOc1ccc(C(=O)C2CN2C(C)C)cc1
InChIInChI=1S/C13H17NO2/c1-9(2)14-8-12(14)13(15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeyGYIZSLKWTBOTIQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.97
Rot. Bonds4

About (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone

(4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone (PubChem CID 11830946) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone
PubChem CID11830946
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone
SMILESCOc1ccc(C(=O)C2CN2C(C)C)cc1
InChIInChI=1S/C13H17NO2/c1-9(2)14-8-12(14)13(15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeyGYIZSLKWTBOTIQ-UHFFFAOYSA-N
XLogP1.97
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,4-dimethylpiperazin-2-yl)-(4-methoxyphenyl)methanone
CID 79659060
1-(1-propan-2-ylaziridin-2-yl)ethanone
CID 160809757
3-(4-methoxybenzoyl)-1-methylpyrrolidine-2,5-dione
CID 13167574
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
2-[1-(4-methoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680825
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
(3,5-dimethylcyclohexyl)-(4-methoxyphenyl)methanone
CID 64729483
[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110394976
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
[(3S,4S)-1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-(4-methoxyphenyl)methanone
CID 69458522
[(3R,4R)-1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-(4-methoxyphenyl)methanone
CID 11416561

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone (CID 11830946) is (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone is COc1ccc(C(=O)C2CN2C(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone?
The InChIKey is GYIZSLKWTBOTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)14-8-12(14)13(15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3.
What are the key properties of (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone?
(4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone has a molecular weight of 219.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone is sourced from PubChem (CID 11830946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).