4-(2-phenylaziridin-1-yl)butan-2-one

C12H15NO — CID 561043

IUPAC4-(2-phenylaziridin-1-yl)butan-2-one
SMILESCC(=O)CCN1CC1c1ccccc1
InChIInChI=1S/C12H15NO/c1-10(14)7-8-13-9-12(13)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKeyOAXPNYAFWCBQNT-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.02
Rot. Bonds4

About 4-(2-phenylaziridin-1-yl)butan-2-one

4-(2-phenylaziridin-1-yl)butan-2-one (PubChem CID 561043) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(2-phenylaziridin-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-phenylaziridin-1-yl)butan-2-one
PubChem CID561043
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-(2-phenylaziridin-1-yl)butan-2-one
SMILESCC(=O)CCN1CC1c1ccccc1
InChIInChI=1S/C12H15NO/c1-10(14)7-8-13-9-12(13)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKeyOAXPNYAFWCBQNT-UHFFFAOYSA-N
XLogP2.02
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 53230801
CID 53230801
N-(2-methyl-4-oxopentan-2-yl)-3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propanamide
CID 98706500
3-(2-phenylaziridin-1-yl)propan-1-amine
CID 158362173
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
methyl 4-(4-methyl-2-phenylpiperazin-1-yl)butanoate
CID 43377701
3,3-dimethyl-1-(4-methyl-2-phenylpiperazin-1-yl)butan-2-one
CID 43229060
ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate
CID 101379912
1-methoxy-3-(4-methyl-2-phenylpiperazin-1-yl)propan-2-one
CID 107507077
5-(4-methyl-2-phenylpiperazin-1-yl)pentan-1-ol
CID 62227844
4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one
CID 142151687
2-phenylaziridine-1-carboxylic acid
CID 87708946
2-(2-methyl-4-phenylpyrrolidin-1-yl)acetic acid
CID 119135565

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylaziridin-1-yl)butan-2-one?
The IUPAC name of 4-(2-phenylaziridin-1-yl)butan-2-one (CID 561043) is 4-(2-phenylaziridin-1-yl)butan-2-one.
What is the SMILES notation for 4-(2-phenylaziridin-1-yl)butan-2-one?
The canonical SMILES for 4-(2-phenylaziridin-1-yl)butan-2-one is CC(=O)CCN1CC1c1ccccc1.
What is the InChIKey of 4-(2-phenylaziridin-1-yl)butan-2-one?
The InChIKey is OAXPNYAFWCBQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(14)7-8-13-9-12(13)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3.
What are the key properties of 4-(2-phenylaziridin-1-yl)butan-2-one?
4-(2-phenylaziridin-1-yl)butan-2-one has a molecular weight of 189.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylaziridin-1-yl)butan-2-one is sourced from PubChem (CID 561043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).