1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid

C13H11Cl2NO3 — CID 77034589

IUPAC1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C=Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C13H11Cl2NO3/c14-10-2-1-3-11(15)9(10)4-5-12(17)16-6-8(7-16)13(18)19/h1-5,8H,6-7H2,(H,18,19)
InChIKeyFZGAJCAZVVEKGK-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.55
Rot. Bonds3

About 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid

1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid (PubChem CID 77034589) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
PubChem CID77034589
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Name1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C=Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C13H11Cl2NO3/c14-10-2-1-3-11(15)9(10)4-5-12(17)16-6-8(7-16)13(18)19/h1-5,8H,6-7H2,(H,18,19)
InChIKeyFZGAJCAZVVEKGK-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.55
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

3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 41309388
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775414
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779450
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671313
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951701

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid (CID 77034589) is 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)C=Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid?
The InChIKey is FZGAJCAZVVEKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c14-10-2-1-3-11(15)9(10)4-5-12(17)16-6-8(7-16)13(18)19/h1-5,8H,6-7H2,(H,18,19).
What are the key properties of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid?
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid has a molecular weight of 300.14 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 77034589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).