1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid

C11H11Br2NO2 — CID 122046748

IUPAC1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C11H11Br2NO2/c12-9-1-7(2-10(13)3-9)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16)
InChIKeyLTVAKKCIISFBFR-UHFFFAOYSA-N
MW349.02 g/mol
LogP2.73
Rot. Bonds3

About 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid

1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 122046748) has the molecular formula C11H11Br2NO2 and a molecular weight of 349.02 g/mol. Its IUPAC name is 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
PubChem CID122046748
Molecular FormulaC11H11Br2NO2
Molecular Weight349.02 g/mol
Exact Mass346.92
IUPAC Name1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C11H11Br2NO2/c12-9-1-7(2-10(13)3-9)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16)
InChIKeyLTVAKKCIISFBFR-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.02
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125314
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 122046736
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 122046862
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 71023757
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid (CID 122046748) is 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(Br)cc(Br)c2)C1.
What is the InChIKey of 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is LTVAKKCIISFBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO2/c12-9-1-7(2-10(13)3-9)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16).
What are the key properties of 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid?
1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 349.02 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).