1-(1-prop-2-enoylazetidin-2-yl)propan-1-one

C9H13NO2 — CID 171103693

IUPAC1-(1-prop-2-enoylazetidin-2-yl)propan-1-one
SMILESC=CC(=O)N1CCC1C(=O)CC
InChIInChI=1S/C9H13NO2/c1-3-8(11)7-5-6-10(7)9(12)4-2/h4,7H,2-3,5-6H2,1H3
InChIKeyJFVHRNNPBWIKPD-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds3

About 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one

1-(1-prop-2-enoylazetidin-2-yl)propan-1-one (PubChem CID 171103693) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-prop-2-enoylazetidin-2-yl)propan-1-one
PubChem CID171103693
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(1-prop-2-enoylazetidin-2-yl)propan-1-one
SMILESC=CC(=O)N1CCC1C(=O)CC
InChIInChI=1S/C9H13NO2/c1-3-8(11)7-5-6-10(7)9(12)4-2/h4,7H,2-3,5-6H2,1H3
InChIKeyJFVHRNNPBWIKPD-UHFFFAOYSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
CID 58870905
2-methyl-1-prop-2-enoylpyrrolidine-3-carboxylic acid
CID 79364112
1-(1-acetylpiperidin-2-yl)propan-1-one
CID 45119530
CID 157325729
CID 157325729
1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione
CID 20658470
1-[(2R)-2-(1-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 166414594
2-methyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-1-one
CID 121371179
1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577549
2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate
CID 14282278
1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577266

Frequently Asked Questions

What is the IUPAC name of 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one?
The IUPAC name of 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one (CID 171103693) is 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one.
What is the SMILES notation for 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one?
The canonical SMILES for 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one is C=CC(=O)N1CCC1C(=O)CC.
What is the InChIKey of 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one?
The InChIKey is JFVHRNNPBWIKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-8(11)7-5-6-10(7)9(12)4-2/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one?
1-(1-prop-2-enoylazetidin-2-yl)propan-1-one has a molecular weight of 167.21 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-prop-2-enoylazetidin-2-yl)propan-1-one is sourced from PubChem (CID 171103693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).