1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one

C9H11N3O — CID 167872265

IUPAC1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2ccnc2)C1
InChIInChI=1S/C9H11N3O/c1-2-9(13)12-5-8(6-12)11-4-3-10-7-11/h2-4,7-8H,1,5-6H2
InChIKeyJUMMCLXSAVYOIK-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.45
Rot. Bonds2

About 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one

1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one (PubChem CID 167872265) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one
PubChem CID167872265
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2ccnc2)C1
InChIInChI=1S/C9H11N3O/c1-2-9(13)12-5-8(6-12)11-4-3-10-7-11/h2-4,7-8H,1,5-6H2
InChIKeyJUMMCLXSAVYOIK-UHFFFAOYSA-N
XLogP0.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(1-oxopropyl)-1H-imidazole
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1H-Imidazole, 1-(2-methyl-1-oxo-2-propenyl)-
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N-acryl-oylimidazole
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N-[3-(1H-Imidazol-1-yl)propyl]prop-2-enamide
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1-Methyl-4-(3-methylimidazol-3-ium-1-yl)-6-oxopyrimidin-2-olate
CID 399025
2-imidazol-1-yl-N,N-bis(prop-2-enyl)acetamide
CID 13036586
2-Methyl-1-{3-[2-(propan-2-YL)-1H-imidazol-1-YL]azetidin-1-YL}propan-1-one
CID 124046804
N-[3-(imidazol-1-yl)propyl]maleimide
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CID 115696886

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one (CID 167872265) is 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC(n2ccnc2)C1.
What is the InChIKey of 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one?
The InChIKey is JUMMCLXSAVYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-9(13)12-5-8(6-12)11-4-3-10-7-11/h2-4,7-8H,1,5-6H2.
What are the key properties of 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one?
1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one has a molecular weight of 177.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 167872265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).