1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid

C11H11Cl2NO3 — CID 65072097

IUPAC1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C11H11Cl2NO3/c12-8-1-6(10(15)9(13)2-8)3-14-4-7(5-14)11(16)17/h1-2,7,15H,3-5H2,(H,16,17)
InChIKeyIKARMIMEOHIDIY-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.22
Rot. Bonds3

About 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid

1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 65072097) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID65072097
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C11H11Cl2NO3/c12-8-1-6(10(15)9(13)2-8)3-14-4-7(5-14)11(16)17/h1-2,7,15H,3-5H2,(H,16,17)
InChIKeyIKARMIMEOHIDIY-UHFFFAOYSA-N
XLogP2.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65069785
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid
CID 122046725
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
CID 106670333
2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82961970
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065574
2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82977282
2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid (CID 65072097) is 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(Cl)cc(Cl)c2O)C1.
What is the InChIKey of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is IKARMIMEOHIDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c12-8-1-6(10(15)9(13)2-8)3-14-4-7(5-14)11(16)17/h1-2,7,15H,3-5H2,(H,16,17).
What are the key properties of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 276.12 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65072097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).