2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid

C12H13BrN2O5 — CID 102657949

IUPAC2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C12H13BrN2O5/c1-12(20-5-11(16)17)6-14(7-12)10-3-2-8(15(18)19)4-9(10)13/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyHWPUPSFHPXQKDU-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.04
Rot. Bonds5

About 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657949) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657949
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C12H13BrN2O5/c1-12(20-5-11(16)17)6-14(7-12)10-3-2-8(15(18)19)4-9(10)13/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyHWPUPSFHPXQKDU-UHFFFAOYSA-N
XLogP2.04
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658097
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658065
2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate
CID 79764169
methyl 2-(2-bromo-4-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450045
2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659996
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657949) is 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is HWPUPSFHPXQKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-12(20-5-11(16)17)6-14(7-12)10-3-2-8(15(18)19)4-9(10)13/h2-4H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 345.15 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).