3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid

C11H10BrNO3 — CID 13400039

IUPAC3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC2=O)c(CBr)c1
InChIInChI=1S/C11H10BrNO3/c12-6-8-5-7(11(15)16)1-2-9(8)13-4-3-10(13)14/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyMLTLOTBNHJDHIO-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.02
Rot. Bonds3

About 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid

3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid (PubChem CID 13400039) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid
PubChem CID13400039
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC2=O)c(CBr)c1
InChIInChI=1S/C11H10BrNO3/c12-6-8-5-7(11(15)16)1-2-9(8)13-4-3-10(13)14/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyMLTLOTBNHJDHIO-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
CID 63117149
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711347
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711273
1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711321
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
[5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid
CID 68995698
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid
CID 175420904
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
2-oxo-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydroquinoline-6-carboxylic acid
CID 102711309

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid?
The IUPAC name of 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid (CID 13400039) is 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid?
The canonical SMILES for 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCC2=O)c(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid?
The InChIKey is MLTLOTBNHJDHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-6-8-5-7(11(15)16)1-2-9(8)13-4-3-10(13)14/h1-2,5H,3-4,6H2,(H,15,16).
What are the key properties of 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid?
3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid has a molecular weight of 284.11 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid is sourced from PubChem (CID 13400039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).