1-(3-bromobenzoyl)azetidine-3-carboxylic acid

C11H10BrNO3 — CID 3793855

IUPAC1-(3-bromobenzoyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C11H10BrNO3/c12-9-3-1-2-7(4-9)10(14)13-5-8(6-13)11(15)16/h1-4,8H,5-6H2,(H,15,16)
InChIKeyLAUHPGHAUWQKHU-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.61
Rot. Bonds2

About 1-(3-bromobenzoyl)azetidine-3-carboxylic acid

1-(3-bromobenzoyl)azetidine-3-carboxylic acid (PubChem CID 3793855) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromobenzoyl)azetidine-3-carboxylic acid
PubChem CID3793855
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name1-(3-bromobenzoyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C11H10BrNO3/c12-9-3-1-2-7(4-9)10(14)13-5-8(6-13)11(15)16/h1-4,8H,5-6H2,(H,15,16)
InChIKeyLAUHPGHAUWQKHU-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromobenzoyl)azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromobenzoyl)azetidine-3-carboxylic acid (CID 3793855) is 1-(3-bromobenzoyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromobenzoyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromobenzoyl)azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromobenzoyl)azetidine-3-carboxylic acid?
The InChIKey is LAUHPGHAUWQKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-9-3-1-2-7(4-9)10(14)13-5-8(6-13)11(15)16/h1-4,8H,5-6H2,(H,15,16).
What are the key properties of 1-(3-bromobenzoyl)azetidine-3-carboxylic acid?
1-(3-bromobenzoyl)azetidine-3-carboxylic acid has a molecular weight of 284.11 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 3793855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).