1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one

C15H15Cl2NO2 — CID 77104242

IUPAC1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1Cl)N1CC(O)(C2CC2)C1
InChIInChI=1S/C15H15Cl2NO2/c16-12-3-1-2-10(14(12)17)4-7-13(19)18-8-15(20,9-18)11-5-6-11/h1-4,7,11,20H,5-6,8-9H2
InChIKeyDWBPSYBUXHOXNQ-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.99
Rot. Bonds3

About 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one

1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one (PubChem CID 77104242) has the molecular formula C15H15Cl2NO2 and a molecular weight of 312.20 g/mol. Its IUPAC name is 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one
PubChem CID77104242
Molecular FormulaC15H15Cl2NO2
Molecular Weight312.20 g/mol
Exact Mass311.05
IUPAC Name1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1Cl)N1CC(O)(C2CC2)C1
InChIInChI=1S/C15H15Cl2NO2/c16-12-3-1-2-10(14(12)17)4-7-13(19)18-8-15(20,9-18)11-5-6-11/h1-4,7,11,20H,5-6,8-9H2
InChIKeyDWBPSYBUXHOXNQ-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671313
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 77104404
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951701
3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 77104194
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-2-one
CID 74607633
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 55564539
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one (CID 77104242) is 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one is O=C(C=Cc1cccc(Cl)c1Cl)N1CC(O)(C2CC2)C1.
What is the InChIKey of 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The InChIKey is DWBPSYBUXHOXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO2/c16-12-3-1-2-10(14(12)17)4-7-13(19)18-8-15(20,9-18)11-5-6-11/h1-4,7,11,20H,5-6,8-9H2.
What are the key properties of 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one?
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one has a molecular weight of 312.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 77104242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).