1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid

C9H9Cl2NO2S — CID 122046725

IUPAC1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)sc2Cl)C1
InChIInChI=1S/C9H9Cl2NO2S/c10-7-1-5(8(11)15-7)2-12-3-6(4-12)9(13)14/h1,6H,2-4H2,(H,13,14)
InChIKeyOAZCHEYHXQJENJ-UHFFFAOYSA-N
MW266.15 g/mol
LogP2.57
Rot. Bonds3

About 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid

1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid (PubChem CID 122046725) has the molecular formula C9H9Cl2NO2S and a molecular weight of 266.15 g/mol. Its IUPAC name is 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid
PubChem CID122046725
Molecular FormulaC9H9Cl2NO2S
Molecular Weight266.15 g/mol
Exact Mass264.97
IUPAC Name1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)sc2Cl)C1
InChIInChI=1S/C9H9Cl2NO2S/c10-7-1-5(8(11)15-7)2-12-3-6(4-12)9(13)14/h1,6H,2-4H2,(H,13,14)
InChIKeyOAZCHEYHXQJENJ-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
(2R)-1-[(2,5-dichlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038253
1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 122046736
1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
CID 122046748
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 114484630
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid (CID 122046725) is 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(Cl)sc2Cl)C1.
What is the InChIKey of 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid?
The InChIKey is OAZCHEYHXQJENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2S/c10-7-1-5(8(11)15-7)2-12-3-6(4-12)9(13)14/h1,6H,2-4H2,(H,13,14).
What are the key properties of 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid?
1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid has a molecular weight of 266.15 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).